Complete report - Max-Planck-Institut für Mikrostrukturphysik - Max ...

MAX-PLANCK-INSTITUT
für
MIKROSTRUKTURPHYSIK
HALLE
ANNUAL REPORT 2011
01.11.2010 - 31.10.2011

Board of Directors
Prof. Dr. Peter Fratzl (Interim Director)
Prof. Dr. Eberhard Gross
Prof. Dr. Jürgen Kirschner
Managing Director
Prof. Dr. Jürgen Kirschner
Representative of the Institute
Dipl.-Phys. Detlef Hoehl
Address
Weinberg 2
D-06120 Halle
Tel.: +49-345-5582-50 Fax.: +49-345-5511-223
Secretary
Tel.: +49-345-5582-656 Fax.: +49-345-5582-566 E-mail: info@mpi-halle.de
E-Mail
J. Kirschner sekrki@mpi-halle.de
D. Hoehl hoehl@mpi-halle.de
WWW
http://www.mpi-halle.mpg.de

Members of the Scientific Advisory Board
Prof. Dr. Stefan Blügel
Institut für Festkörperforschung,
Forschungszentrum Jülich
Prof. Dr. Harald Brune
Institut de Physique de Nanostructures
École Polytechnique Fédérale de Lausanne
Prof. Dr. Jörn Manz
Institut für Chemie und Biochemie,
Freie Universität Berlin
Prof. Dr. ir. Bene Poelsema
Faculteit Technische Natuurkunde,
Universiteit Twente
Prof. Dr. Lucia Reining
Laboratoire des Solides Irradiés,
École Polytechnique, Palaiseau
Prof. Dr. Frans Spaepen
School of Engineering and Applied Sciences,
Harvard University, Cambridge
Prof. Dr. Giovanni Vignale
Department of Physics and Astronomy,
University of Missouri, Columbia

Director Emeritus
Prof. Dr. Johannes Heydenreich
External Scientific Members
Prof. Dr. Peter Grünberg
Institut für Festkörperforschung,
Forschungszentrum Jülich
Prof. Dr. Sajeev John
Department of Physics and Astronomy,
University of Toronto

Contents
Preface 7
Experimental Department I . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
Experimental Department II . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
Theory Department . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
International Max Planck Research School for Science and Technology of
Nanostructures (Nano-IMPRS) . . . . . . . . . . . . . . . . . . . . . . . . . 11
Max Planck Fellow Group - Prof. Mertig . . . . . . . . . . . . . . . . . . . . . . . 12
Max Planck Fellow Group - Prof. Widdra . . . . . . . . . . . . . . . . . . . . . . 13
Selected Results 15
Structure of the multiferroic BaTiO3/Fe(001) interface . . . . . . . . . . . . . . . . 16
Elementary excitations at magnetic surfaces and their spin dependence . . . . . . 18
Investigation of unoccupied quantum well states in Co/Cu(001) . . . . . . . . . . 20
Surface stress change upon condensation of xenon . . . . . . . . . . . . . . . . . 22
Quantum well states and oscillatory magnetic anisotropy in thin Fe films . . . . . . 24
Circular dichroism in double photoemission . . . . . . . . . . . . . . . . . . . . . 26
Spin resolved photoelectron microscopy using a two-dimensional spin-polarizing
electron mirror . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
Domain walls in ferroelectric and multiferroic materials – microstructure and
impact on material properties . . . . . . . . . . . . . . . . . . . . . . . . . . 30
Local thermal analysis of current-voltage characteristics of solar cells . . . . . . . . 32
Atomic layer deposition assisted template approach for electrochemical synthesis
of Au crescent-shaped half-nanotubes . . . . . . . . . . . . . . . . . . . . . 34
Synthesis and electrical characterization of InSb nanowires . . . . . . . . . . . . . 36
Influence of surface reconstruction on the morphology of nanowires . . . . . . . . 38
Structural and magnetic interlayer coupling investigations of
SrRuO3/R0.7A0.3MnO3 (R=La, Pr; A=Sr, Ca) superlattices . . . . . . . . . . . 40
On the formation process of Si nanowires by metal-assisted etching . . . . . . . . 42
Nanostripes of CO molecules on Cu(001) . . . . . . . . . . . . . . . . . . . . . . 44
Electronic structure via potential functional approximations . . . . . . . . . . . . . 46
Discontinuities of the exchange-correlation kernel and charge-transfer
excitations in time-dependent density functional theory . . . . . . . . . . . . 48
Interface electronic complexes and Landau damping of magnons in ultra-thin
magnets . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50
Bootstrap approximation for the exchange-correlation kernel of time-dependent
density functional theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
Electric field as a switching tool for magnetic states in atomic-scale nanostructures 54
Density functional theory of phonon-driven superconductivity . . . . . . . . . . . 56
Calculation of the Berry curvature with the KKR method . . . . . . . . . . . . . . 58
Ultrathin nickel oxide films studied by two-photon photoemission . . . . . . . . . 60
5

Contents
Personnel 63
Scientific staff and guests . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63
Scientists from abroad . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
Third-party funds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
BMBF Projects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
DFG Projects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76
Collaborative Research Centres (DFG Sonderforschungsbereiche) . . . . . . 77
Projects of Saxony-Anhalt . . . . . . . . . . . . . . . . . . . . . . . . . . . . 78
EU Projects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 78
Industrial Funding . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 78
German Academic Exchange Service (DAAD) . . . . . . . . . . . . . . . . . 79
Federal Ministry for the Environment, Nature Conservation and Nuclear
Safety . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
Miscellaneous / Industrial Funding . . . . . . . . . . . . . . . . . . . . . . . 79
Doctoral, habilitation and diploma theses . . . . . . . . . . . . . . . . . . . . . . 79
Dissertations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
Awards . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81
Appointments as professor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81
Activities in scientific boards . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81
Academies, scientific societies, committees etc. . . . . . . . . . . . . . . . . 81
Publishing committees of scientific journals . . . . . . . . . . . . . . . . . . 83
Preparing committees of conferences . . . . . . . . . . . . . . . . . . . . . . 83
Scientific events 85
Scientific meetings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85
Joint Colloquia with the Institute of Physics at the Martin Luther University
Halle-Wittenberg . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85
Institute seminars . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86
SFB Colloquia . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90
Ring Lectures Nano-IMPRS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90
Visiting groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93
Events for the public at large . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93
University lectures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94
Publications and presentations 95
Journals and books . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95
Conference proceedings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112
Invited lectures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113
Contributed presentations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132
Invention disclosures, patent applications and patents . . . . . . . . . . . . . . . . 156
Author and editor index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157
6

Preface
The Max Planck Institute of Microstructure Physics focuses primarily on solid state phenomena
determined by small dimensions, surfaces and interfaces.
Our Institute was founded in 1992 as the Max Planck Society’s first institute in Germany’s
new federal states. The Institute has three departments:
and
• Experimental Department I (Director: Prof. Dr. J. Kirschner)
• Experimental Department II (former Director: Prof. Dr. U. Gösele, Interim Director:
Prof. Dr. P. Fratzl)
• Theory Department (Director: Prof. Dr. E. K. U. Gross)
• International Max Planck Research School (Spokesperson: Prof. Dr. E. K. U. Gross)
• Max Planck Fellow Group (Head: Prof. Dr. I. Mertig,
Martin Luther University Halle-Wittenberg)
• Max Planck Fellow Group (Head: Prof. Dr. W. Widdra,
Martin Luther University Halle-Wittenberg)
Through our research we want to establish relations between the magnetic, electronic
and optical properties of solids and their microstructure. We explore thin films, surfaces,
and nanocrystalline materials. Our findings provide information for creating new and improved
functional or structural materials. The individual departments’ fields of research are
outlined on the following three pages.
Since April 2005, the Institute hosts the International Max Planck Research School for
Science and Technology of Nanostructures (Nano-IMPRS). This is a joint initiative funded
by the Max Planck Society and the federal state of Saxony-Anhalt. Our partners are Martin
Luther University Halle-Wittenberg and Fraunhofer Institute for Mechanics of Materials
Halle.
In August 2011, the MPI staff was comprised of 101 positions, including scientific, technical,
and administrative personnel. These positions were filled by 41 scientists (20 of those
non-tenured) and 60 non-scientists (8 of those non-tenured). Additionally, 9 scientists with
a temporary contract were financed by the Max Planck Society. During the period under
review, third-party funds financed 45 coworkers including 10 graduates studying for a doctorate.
Finally, 83 graduate students and postdocs were financed by the Max Planck Society.
Of all those coworkers listed above, 121 came from abroad.
7

Experimental Department I Preface
Experimental Department I
We do basic research on magnetic properties of materials at reduced dimensionality. This
includes magnetic surfaces, thin films, wires, and dots with linear scales of 1 to 1,000 atoms.
We are particularly interested in the correlation between structural properties and growth
modes of these structures on the one hand, and their magnetic and electronic properties
on the other hand.
Thin films are grown by molecular beam epitaxy and/or laser ablation. Magnetic wires
and dots are made by using specially structured substrates for molecular beam epitaxy. Surface
structures are analyzed by surface X-ray diffraction, scanning tunneling microscopy,
and low energy electron diffraction. Magnetic properties of surfaces, interfaces, and magnetic
nanostructures are analyzed by spin-polarized low energy electron scattering, spinpolarized
scanning tunneling microscopy and by photoemission with femtosecond lasers.
The magneto-optic Kerr effect serves as a transfer standard between different experiments.
Our present interests also include oxides, either as ferromagnets in their own right or as insulating
films in spin-polarized tunneling devices for magnetoelectronics applications. We are
currently exploring experimental ways to reveal electron correlation and positron-electron
correlation effects by means of coincidence spectroscopy.
Our long-standing (since 2003) enjoyable and fruitful cooperation with the Laboratoire
Louis Néel (Grenoble, France) within the framework of the Laboratoire Européen Associé
(LEA) will be continued on a less intense level. The reason lies in the expiration of the
former generous funding by CNRS and the Max Planck Society. Since April 2010 we have
a new collaboration with the India Fellow group of Prof. Anil Kumar at the Indian Institute
of Science, Bangalore, India. The field of common interest is surface magnetism of metals
and oxides probed by elastic spin-polarized electron scattering.
8

Preface Experimental Department II
Experimental Department II
The aim of the Department is to improve the basic scientific understanding of design and
fabrication of new materials by micro- or nanostructuring. The research capabilities include
methods to fabricate nanowires and nanotubes, micro- and macroporous silicon and
nanoporous alumina as well as functional oxides. Molecular beam epitaxy, laser deposition
and clean room facilities are available. Advanced high resolution and analytical electron
optical techniques are indispensable research tools, complemented by the appropriate simulation
techniques. We are also renting cleanroom facilities in a nearby Center for Nanostructured
Materials, which also houses a focused ion beam machine, a high resolution
SEM and a 100 keV electron beam lithography. Our materials research addresses a variety
of semiconductors, ferroelectrics, thermoelectrics, polymers, ceramics and composites.
Recent examples include experimental and theoretical work on nanowires of silicon and
compound semiconductors, functional oxides as well as germanium inclusions in silicon for
potential silicon light emitters.
Our collaborative research efforts include a Max Planck Partner Group working at ITT
New Delhi in the area of wafer bonding. Two research teams are active within the BMBFfunded
research project ”SiLi-nano”. This joint activity of the Martin Luther University, the
Fraunhofer Institute for Mechanics of Materials, and of the MPI is to accelerate the development
of photovoltaics and silicon photonics. Moreover, the department is strongly involved
in collaborative research activities in a Center of Excellence ”Nanostructured Materials” of
the Martin Luther University, financed by the State of Saxony-Anhalt.
The BMBF-funded junior research group ”Functional 3D-Nanostructures by Atomic
Layer Deposition” focuses on novel strategies for the synthesis of nanostructures controlling
the mechanical, optical, but also the catalytic properties. In the area of functional oxide
nanomaterials, physical processes occuring in ferroelectric and multiferroic nanocapacitors
and layers as well as in intrinsically multiferroic single crystals are characterized in detail.
The Minerva Research Group ”Nanoscale ferroelectric and multiferroic heterostructures”,
started in 2009, currently studies structural and physical properties of superlattices based
on various functional oxides as well as epitaxial thin films and multiferroic nanostructures.
Very sadly, the director Prof. Dr. U. Gösele passed away unexpectedly, on Nov. 8, 2009.
From the beginning of February 2010 Prof. Dr. P. Fratzl (Director at the Max Planck Institute
of Colloids and Interfaces, Potsdam) has been acting as director of the department.
9

Theory Department Preface
Theory Department
The Theory Department started its activities in April 1998. The first director, Prof. Dr.
P. Bruno, moved to the European Synchrotron Radiation Facility (ESRF) in Grenoble on
December 15, 2007. Prof. Dr. E.K.U. Gross was hired as the new director on July 1, 2009.
The current research is focused on electronic, optical, magnetic and transport properties
of micro- and nanostructured systems, with particular emphasis on studying these systems
also in the time domain. The main research topics are:
Ab initio description of strongly correlated solids. For Mott-type transition-metal
oxides, traditional density functional methods, such as LDA and GGA, fail completely:
They typically predict a metallic ground state instead of the antiferromagnetic insulating
phase found in nature. With a spectrum of advanced electronic-structure methods,
such as Reduced-Density-Matrix-Functional Theory (RDMFT), dynamical mean field theory
(DMFT), and LDA+U, we study the physics of these materials. Several methodological
developments, including the finite-temperature extension of RDMFT and novel exchangecorrelation
functionals are pursued with the ultimate goal of a parameter-free description
of the complete phase diagram of these materials. Of particular interest in this context is
the study of interfaces between strongly correlated oxides and their multiferroic properties.
Electronic charge and spin transport through nanostructured systems. Here we focus
on time-dependent aspects of transport, such as the periodic charging and discharging of
quantum dots found in the Coulomb-blockade regime upon ramping up a bias. Another
focus is on tunneling magneto-resistance in ferromagnet/insulator/ferromagnet systems and
on spin-dependent transport phenomena in two-dimensional systems such as the Rashba
effect.
Ab initio theory of superconductivity. We predict material-specific properties, such
as the critical temperature, of conventional phonon-driven superconductors. In search of
high-temperature superconductors within this class of materials, we look for systematic connections
between the chemical bonding and the strength/structure of the superconducting
order parameter. Generalizations of the presently available theoretical framework to include
spin-driven and polaronic mechanisms are being developed.
Analysis and control of electronic dynamics with ultrashort laser pulses. We study
multi-photon processes such as high-harmonic generation found in the interaction of strong
laser pulses with matter. Apart from the mere description of these phenomena we also
explore the inverse problem, i.e. we calculate the specific pulse shape that achieves a
predefined goal, for example the enhancement of a single peak (say the 13th harmonic)
in the harmonic spectrum. This is achieved by a combination of time-dependent density
functional theory with optimal-control theory.
Nanostructures on surfaces. The interactions among adatoms on a surface strongly
depend on the specific electronic structure of the surface. Especially in the presence of
a surface state, long-range interactions arise that lead to a number of new quantum phenomena
such as self-organization processes due to quantum interferences in the surface
state.
10

Preface Nano-IMPRS
International Max Planck Research School for Science and
Technology of Nanostructures (Nano-IMPRS)
Nano-IMPRS is a joint PhD program of the Martin Luther University Halle-Wittenberg, the
Fraunhofer Institute for Mechanics of Materials and our Institute. It combines and shares the
expertise of various strong research groups in different fields of science and technology of
nanostructures. It connects competence in nanostructural synthesis and analytics in order
to facilitate the efficient acquisition of basic knowledge in this field. A unique feature
of nanoscale science and technology is the interdisciplinarity of methods and procedures
for the synthesis and characterization of nanometer-sized systems. The participants of the
Research School conduct scientific research on an international level.
Within the Research School, the synthesis and preparation of nanostructures, the characterization
of their physical and structural properties, and the theoretical description are
closely linked together. Research inside the IMPRS includes the investigation of nanomaterials
for potential applications, fundamental issues with regard to the physical properties
of systems with reduced size and dimension and the theoretical analysis of the observed
phenomena.
Nano-IMPRS is supported by the Max Planck Society with 2.2 Mio EUR for six years,
and by the federal state of Saxony-Anhalt with six additional research positions. Granted in
fall 2004, the financial support for the Research School started in April 2005. The original
term of six years was extended to nine years. Currently, the Research School has 34 student
members from 10 countries. They hold degrees in physics, chemistry, engineering and
materials sciences.
In addition to their research activities, the PhD students attend a special teaching program
which consists of lectures, a regular seminar, lab rotations, a yearly workshop, and
courses in soft skills.
11

Max Planck Fellow Group - Prof. Mertig Preface
Max Planck Fellow Group - Prof. Mertig
The activities of the Max Planck Fellow Group started in 2007. We do basic research
in the field of solid state theory. We are interested in a material-specific and parameterfree
description of nanostructured systems. Our research is based on the density functional
theory formulated in terms of Green functions. Green functions are very comfortable for the
consideration of systems with arbitrary geometry like heterostructures, thin films, surfaces,
adatoms on surfaces or nanocontacts. The numerical effort of our method scales with the
number of atoms. In this respect we are able to treat nanostructures of realistic size.
Our investigations start from the atomic structure of a system which is either known from
experiment or can be determined numerically by structural relaxation. The main focus of
our work is the microscopic understanding of the electronic, the magnetic, the ferroelectric
and the transport properties on the atomic scale.
A substantial part of our research is dedicated to the emerging field of spintronics. Spintronics
has a large potential for future applications in sensor and information technology in
which the charge and the spin-degree of freedom of the electrons are exploited. A successful
application requires achieving control of the materials and processes involved on
the atomic scale. To support the experimental developments, to predict new materials and
to optimize the effects, first-principles electronic structure calculations based on density
functional theory are the most powerful tool. Our method is applied to gain insight into
the microscopic origin of spin-dependent transport of magnetic heterostructures as well as
metallic and molecular contacts. The basic effects of spintronics like Giant Magnetoresistance
(GMR), Tunneling Magnetoresistance (TMR) and Ballistic Magnetoresistance (BMR)
have been investigated.
Our research is as well related to the Collaborative Research Centre 762: Functional
oxide interfaces. In this respect our activities are extended from metal to metal-oxide heterostructures.
We are particularly interested in multiferroics. Multiferroic materials show
ferroelectric and magnetic order simultaneously. The observed electric polarization and
magnetization and their coupling effects are usually very small in single-phase multiferroics.
A breakthrough in this respect is expected from multiferroic heterostructures. Magnetoelectric
coupling via the interface between a ferroelectric and a ferromagnetic layer is expected
to be larger because of the reduced dimensionality.
12

Preface Max Planck Fellow Group - Prof. Widdra
Max Planck Fellow Group - Prof. Widdra
The Max Planck Fellow group under the guidance of Prof. Dr. Wolf Widdra started in July
2010 in the field of experimental surface science. The group focuses on the electronic
structure of oxide surfaces and nanostructures as well as oxide thin films. Special focus will
be on systems for which electronic correlations are important and which are beyond the traditional
description in a one-electron picture. The long-term goal within the new activities
will be the investigation of such systems by laser-based double photoemission spectroscopy
in combination with complementary techniques as time-resolved two-photon photoemission
(2PPE), scanning tunneling spectroscopy (STS), angle-resolved photoemission (ARPES),
and electron energy loss spectroscopy (EELS) to advance the understanding of the peculiar
electronic properties of correlated systems.
One objective of the group concerns the development of a new high-repetition pulsed
light source for double photoemission coincidence experiments. It will be based on higherharmonics
generation from femtosecond lasers operating at high repetition rates. This will
enable coincidence experiments which are planned in close cooperation with the Experimental
Department I. A second part of the research is dedicated to the spectroscopy and
the understanding of the electronic structure of transition metal oxide surfaces and epitaxial
thin films. Here the interest starts at model systems like NiO(100) but extends also to
more complex, but structurally still well-prepared oxide thin film systems. The combination
of ARPES and 2PPE allows a broad spectroscopic characterization of occupied as well as
unoccupied electronic states and their dynamic screening. The combination with STS provides
an alternative spectroscopy which links directly local electronic and atomic structure.
These activities are closely linked to the Collaborative Research Center 762: Functional
oxide interfaces.
13

14
Preface

Selected Results
15

Structure of the multiferroic BaTiO3/Fe(001) interface
Selected Results
H. L. Meyerheim, F. Klimenta, A. Ernst, K. Mohseni, S. Ostanin, M. Fechner, and S. S. Parihar
in cooperation with
I. V. Maznichenko and I. Mertig
Martin-Luther-Universität Halle-Wittenberg, Halle, Germany
A considerable amount of ongoing research
is directly aimed at controlling magnetism
with electric fields and vice versa. One approach
is based on interfacial magneto-electric
coupling via multiferroic interfaces consisting
of a ferroelectric (FE) and a ferromagnetic
(FM) component. Theory has predicted the
possibility of significant changes in the interfacial
magnetization and spin polarization in
a ferromagnet in response to the ferroelectric
polarization state across the interface [1].
In this context, the BaTiO3/Fe(001) interface
represents an archetype system in which
the classical FE film is combined with the FM
electrode in an almost perfect lattice match
(misfit 1.4%). Surprisingly, current knowledge
is limited to theoretical predictions, while
quantitative information on growth, film and
interface structure is not available so far. To
this end we have carried out a combined surface
X-ray diffraction (SXRD) and theoretical
study to elucidate the structural and multiferroic
properties of the BaTiO3/Fe(001) interface,
which go far beyond current knowledge
[2]. Using a KrF (248nm) excimer laser,
BaTiO3 films were grown on the atomically
clean Fe(001) surface by pulsed laser deposition
at room temperature followed by annealing
for 10 min at 600 ◦ C. After this preparation
a c(2×2) superstructure pattern with respect to
the primitive Fe(001) surface unit cell was observed
by low-energy electron diffraction and
surface X-ray diffraction.
The experiments were carried out in situ
in an ultra-high vacuum X-ray diffractometer
using a multilayer X-ray optics focusing Xrays
generated by a rotating anode generator
(Co-Kα radiation, λ=1.79 Å). Fig. 1 shows
the observed (symbols) and calculated (lines)
16
50
0
100
50
0
100
50
|F| (arb. units) |F| (arb. units) |F| (arb. units)100
3 BTO
2 BTO
1 BTO
(1/2 1/2)
(1/2 3/2)
(3/2 3/2)
100
10
100
10
100
10
(1 0)
(1 1)
(2 0)
0
0.0 0.5 1.0 1.5 0.0 0.5 1.0 1.5
qz (rec. latt. units) qz (rec. latt. units)
Fig. 1: Experimental (symbols) and calculated
(lines) structure factor amplitudes along several integer
and superlattice rods for Fe(001) covered by
1, 2 and 3 unit cells of BTO.
structure factor amplitudes for films of 1, 2,
and 3 unit cell(s) thickness (1 BTO, 2 BTO,
3 BTO) along several superstructure (left) and
Fe(001) bulk truncation rods. The parameter
qz corresponds to the momentum transfer normal
to the sample surface. Error bars represent
the standard deviations (1σ). Very good
fits could be achieved quantified by the unweighted
residuum (Ru). Excellent values in
the range of Ru=0.10-0.13 were obtained in
general. The corresponding structure models
are shown in Fig. 2.
All films are terminated by a BaO layer,
while a TiO2 layer is adjacent to the Fe(001)
surface where the bonding is mediated between
the O atoms atop of the Fe atoms. For
the 1 BTO sample of Fig. 2(a) we determine
δ(Ti−O)=0 and δ(Ba−O)=-0.23Å The pa-

Selected Results
=-0.23
= 0.00
=-0.16
= 0.46
= 0.17
= 0.46
[001]
a
2.03
2.08
1.78
1.83
2.39
1.74 2.49 1.74
=-0.06
= 0.06
= 0.06
= 0.36
= 0.14
= 0.30
b c
[110]
2.05
1.72
1.72 2.04 2.00 2.45 1.76
Ba
Fe(1)
O
Ti
Fe(2)
Fig. 2: Model of the BaTiO3/Fe(001) structure. (a)
- (c): side view for films with m=1, 2, and 3 unit
cells of BaTiO3. Red, green, blue and black spheres
correspond to O, Ba, Ti and Fe atoms, respectively.
Experimental distances and vertical displacements
(δ) between oxygen and the Ti (Ba) atoms are given
in Ångstrom units.
rameter δ defines the relative vertical displacement
between the cation relative to the plane
of oxygen atoms. Thus, the TiO2 layer is totally
flat within the experimental uncertainty
∆δ≈0.10 Å. The Ba atom is below the level of
oxygen atoms (δ

Selected Results
Elementary excitations at magnetic surfaces and their spin dependence
Y. Zhang, P. A. Ignatiev, J. Prokop, I. Tudosa, T. R. F. Peixoto, W. X. Tang,
V. S. Stepanyuk, and K. Zakeri Lori
Collective excitations in solids can be well
described by their representative quasiparticles,
i.e. phonons and magnons. Phonons
are collective modes of lattice vibrations and
magnons represent both collective and singleparticle
spin excitations. In a magnetic solid
they coexist and show comparable energies.
The fundamental question in such a case is
the following: How can one distinguish experimentally
between these two different kinds
of excitations? Using the spin degree of freedom
of the electrons in spin-polarized electron
energy loss spectroscopy (SPEELS) experiments,
we demonstrate that the phonons
and magnons can be unambiguously identified.
As an example we show the results of
a high-quality oxygen-passivated Fe(100) surface.
We probe the dispersion relation of all
surface excitations and shed light onto the nature
of each individual excitation. A comparison
between experimental results and theory
clarifies the character of each phonon branch
[1].
A schematic illustration of the scattering geometry
in our SPEELS experiments is given
in the inset of Fig. 1(a). An electron beam
with energy Ei and spin σi is focused onto the
sample surface. The spin of the incident electrons
can be either parallel or antiparallel to
the magnetization direction of the sample. The
angle- and energy-resolved intensity I(θ f , E f )
of back-scattered electrons is recorded and analyzed.
A fraction of the back-scattered electrons
change their energy due to the creation
or annihilation of surface excitations, thus surface
excitations can be observed as peaks in
the intensity spectrum centered exactly at their
excitation energies. An example of such spectra
acquired for different spin directions of incident
electrons is given in Fig. 1(a). Peaks
revealing surface excitations are marked with
arrows and enumerated. Spectra with posi-
18
tive and negative energies ɛ�ω are named as
loss and gain spectra, respectively. This notation
reflects the direction of the energy transfer
during the scattering event. Excitation peaks
in loss and gain spectra are “twinned” in a
sense, that electrons can create certain quasiparticles
losing energy ɛ�ω, and annihilate the
thermally excited ones gaining energy ɛ�ω. The
“twinned” loss and gain peaks are marked with
the same numbers. As a magnon excitation
corresponds to a spin flip in the sample, if
the incoming electron is of minority character
with a spin of -1/2 � then, according to the total
angular moment conservation rule, the outgoing
electron has to be of majority character
with a spin of +1/2 �, after the excitation of a
magnon.
Fig. 1: (a) SPEEL spectra measured on the
O/Fe(001)-p(1×1) surface with the primary energy
4.1 eV and wave vector transfer 0.3 Å −1 . Blue
(I↑) and red (I↓) spectra are obtained with the spin
of incident electrons parallel to that of the majority
and minority electrons in the sample, respectively.
The inset shows the experimental scattering
geometry. (b) The asymmetry curve defined as
A=(I↓ − I↑)/(I↓ + I↑). Insets illustrate the magnon
annihilation and creation processes.

Selected Results
The time reversal process happens for the
incidence of majority electrons, i.e. the annihilation
of a magnon. The creation and annihilation
processes of magnons are sketched in
the inset of Fig. 1(b). A magnon creation peak
in the loss spectrum appears only when incident
electrons are of minority character, while
a magnon annihilation peak in the gain spectrum
is only produced by majority electrons.
This fact would lead to an opposite sign of
spin asymmetry of magnon peaks in gain and
loss regions (see Fig. 1(b)). Since phonons are
spin-independent quasi-particles, they can be
created and annihilated by incident electrons
of both spin characters (meaning the same sign
of spin asymmetry in gain and loss peaks).
Based on this fact one concludes that the excitation
“3” in Fig. 1(a) is a magnon while the
others are phonons.
The intensity spectra recorded for different
wave vectors are presented in Figs. 2(a) and
2(b). Careful fitting of the spectra with a superposition
of Gaussian peaks revealed five excitation
branches which are marked in Figs. 2(c)
and 2(d) with symbols. Phonon branches labeled
“1”, “2”, “4” and “5” are represented by
open symbols, while a magnon branch labeled
“3” is plotted by filled symbols.
To understand the observed phonon modes,
we performed calculations of the harmonic
phonons of the O/Fe(001)-p(1×1) surface by
means of the direct calculations of the force
matrix. Figures 2(c) and 2(d) show the spectral
densities of phonons projected on the oxygen
and the topmost Fe atoms. Based on the theoretical
calculations, we conclude: The phonon
branch “5” with the lowest energy originates
from the acoustical z-polarized transversal oscillations
of the topmost Fe and O layers. It
is the so-called Rayleigh wave of the surface
and has been also observed in He-atom
scattering experiments [2]. In the Fe layer
branch “4” is a longitudinal acoustic phonon
with x-polarization, while in the O layer it is
transversal with z-polarization. Phonon branch
“2” spreading off the ¯Γ-point at the energy of
� 33 meV plotted with squares in Figs. 2(c)
and 2(d) is a z-polarized surface resonance of
the phonons of the Fe slab. Two high-energy
branches at � 50 meV are optical z- transversal
or x- longitudinal phonons localized mostly
at the oxygen atoms.
! " #
#
$ %
Fig. 2: (a) and (b) SPEELS spectra measured for
different in-plane wave vectors. Theoretically calculated
phonon spectral density maps projected on
(c) the oxygen layer and (d) the topmost Fe layer.
Open symbols denote the phonon branches numbered
by “1”, “2”, “4” and “5”; filled symbol denotes
the magnon branch and is numbered by “3”.
The corresponding directions are illustrated in the
inset of (c).
In summary, we have shown that the
magnon and phonon excitations on relatively
complex magnetic surfaces can be measured
and unambiguously distinguished based on
their different spin nature. Our results demonstrate
a promising application of SPEELS in
the study of magnons and phonons and the
their possible coupling.
References
[1] Y. Zhang et al., Phys. Rev. Lett. 106, 127201
(2011).
[2] G. Fahsold et al., Appl. Surf. Sci. 137, 224
(1999).
&
%
19

Selected Results
Investigation of unoccupied quantum well states in Co/Cu(001)
C.-T. Chiang, A. Winkelmann, J. Henk, and P. Yu
Unoccupied electronic states determine the
reaction of electrons in a crystal when it is excited
by intense light from a high-power laser.
An unoccupied state can be analyzed by first
populating it with a photoelectron from an occupied
intial state and then probing this excited
state with an additional photon in the
method of two-photon-photoemission (2PPE).
The spin of the excited electrons, which is related
to their magnetic moment, is of great interest
in ferromagnets, since optical excitation
by lasers can be used to influence the magnetization
of a sample. Moreover, the electron spin
is coupled to the orbital motion, a mechanism
which for instance influences the preferential
orientation of the magnetization in crystals.
In magnetic systems, the optical transition
probability is also influenced by the spin-orbit
coupling and shows changes in x-ray absorption
[1] and photoemission intensity [2] upon
magnetization reversal. This effect is called
magnetic dichroism. By a unique combination
of 2PPE with magnetic dichroic methods, we
have access to spin-orbit coupling in the unoccupied
electronic states, which helps us to
obtain a more complete picture of the spindependent
band stucture and we gain insights
into the optically triggered dynamics on the
femtosecond time scale. 2PPE can therefore be
viewed as a very useful tool which is complementary
to valence band photoemission for investigation
of the unoccupied electronic states.
As a special type of unoccupied states, we
have systematically investigated quantum well
(QW) states which are formed due to the confinement
of electrons in ultrathin ferromagnetic
cobalt films deposited on Cu(001). By
using frequency converted laser pulses with
photon energies of 3.1 eV and 6.0 eV, we can
reveal the presence of unoccupied QW states
by a comparison of 2PPE with one-photon
photoemission (1PPE) experiments. In Fig.
1(a), the features of the QW states in the 2PPE
20
spectra are identified by their characteristic dependence
on the cobalt film thickness. The
first QW state appears at 4.7 eV at 3 monolayers
(ML) Co and disperses up to 5.5 eV at
8 ML. Starting from 10 ML, we can observe
the feature of the second QW state emerging
at 4.8 eV and its upward shift in energy. In
the 1PPE spectra in Fig. 1(b), the features of
the unoccupied QW states are missing because
they are not involved in the 1PPE process. The
cobalt thickness dependence of the QW states
Fig. 1: Cobalt thickness dependent (a) two-photon
photoemission with hν = 3.1 eV and (b) one-photon
photoemission with hν = 6.0 eV. The incident light
is p-polarized. Unoccupied quantum well states are
observed in the 2PPE spectra, e.g. at the position
marked by the dashed circle for 6ML Co (a) [3].

Selected Results
agrees well with our theoretical calculations
[4] as well as with previous inverse photoemission
experiments.
In addition, we observe increased intensity
due to the occupied cobalt d-bands near the
Fermi level of the 1PPE and 2PPE spectra in
Fig. 1. Furthermore, a periodic modulation of
the photoemission intensity as a function of the
cobalt thickness deposited is seen. This intensity
oscillation can be associated with the periodic
change of the surface morphology during
the layer-by-layer growth of the ultrathin films
after 2 ML of Co are deposited.
To examine the magnetic dichroic signal in
2PPE, we focussed on the quantum well state
in 6 ML cobalt films which appears at 5.4 eV
final state energy in the 2PPE spectra (dashedcircle
in Fig. 1(a). In these measurements, the
sample magnetization was aligned in the optical
plane and parallel to [110] crystal directions.
The incident linear polarization of the
laser light was varied continuously and is represented
by the angle α of the electric field vector
relative to the optical plane. As shown in
Fig. 2(a), we observed a strong dependence of
the 2PPE intensity as a function of the angle α
and we also see clear intensity changes upon
magnetization reversal of the sample. The
magnetic dichroic effect is represented by the
relative intensity asymmetry between opposite
magnetization directions, AMLD, which is defined
in Fig. 2(b). We find that the dichroic effect
appears when the incident light is neither
perfectly p- nor s-polarized (α � 0 ◦ , ±90 ◦ ).
Moreover, the dichroic signal changes its sign
when the sign of angle α is reversed and it
reaches its maximum around ±75 ◦ .
We further compared our experimental results
with theoretical photoemission calculations.
In the calculations, the spin-orbit
coupling in the cobalt electronic structure is
treated by using the Dirac equation in a layer-
KKR method [4]. The theoretical photoemission
signal in Fig. 2(b) is calculated from QW
states which are assumed to be transiently populated
by excited electrons. We see very good
agreement of the theory with the experiments,
indicating that we capture the main physics of
Fig. 2: (a) Magnetization dependent two-photon
photoemission as a function of incident polarization
of light at around 5.4 eV for 6 ML cobalt films
(chosen region in Fig. 1(a) [4]. (b) Photoemission
intensity asymmetry from experiments compared
to theoretical calculations.
the effects observed. Specifically, we can identify
the weak but measurable spin-orbit coupling
in the unoccupied cobalt quantum well
states as the origin of the magnetic dichroism
we observed.
References
[1] G. Schütz, W. Wagner, W. Wilhelm, P. Kienle,
R. Zeller, R. Frahm, and G. Materlik, Phys. Rev.
Lett. 58, 737 (1987).
[2] L. Baumgarten, C. M. Schneider, H. Petersen, F.
Schäfers, and J. Kirschner, Phys. Rev. Lett. 65,
492 (1990).
[3] C.-T. Chiang, A. Winkelmann, P. Yu, and J.
Kirschner, Phys. Rev. Lett. 103, 077601 (2009).
[4] C.-T. Chiang, A. Winkelmann, P. Yu, J.
Kirschner, and J. Henk, Phys. Rev. B 81, 115130
(2010).
21

Surface stress change upon condensation of xenon
Condensation of a gas on a cold surface is a
phenomenon which is well known to us from
every day experience. The formation of a layer
of humidity on a bathroom mirror when taking
a hot shower or the fogging of the inner
side of the windscreen of a car, induced by
our breath, when starting off on a cold winter
morning are examples, where moisture condenses
on a cold surface. These observations
already reveal important aspects of the underlying
physics: Condensation requires a cold
surface and the interaction between the adsorbed
species (water) and the substrate surface
(glass) is fairly weak, as the condensed
layer is easily wiped away.
Research on condensation is of significant
interest in surface physics and chemistry [1].
Here, the formation of a weak bond between
adsorbate and surface, known as physisorption,
is distinguished from chemisorption.
There, a strong chemical bond develops
between adsorbate and surface atoms, a process
which takes place for example upon oxidation
(rusting) of steels and tarnishing of silver.
But does physisorption also impact the
properties of the surface? Our experiments on
a prototypical physisorption system, the condensation
of the rare gas xenon on a cold Pt
surface [2, 3] reveal that this is indeed the case.
To elucidate this question we use a recently
developed liquid helium cooled sample manipulator
to measure Xe-induced surface stress
change upon condensation on Pt(111) at 30 K
[4]. Figure 1 presents the results in conjunction
with low energy electron diffraction
(LEED) images taken at the clean and Xecovered
Pt(111) surface. We find a surprisingly
large compressive surface stress change
of −2.2 N/m upon exposure of the clean Pt
crystal to a Xe partial pressure of 1×10 −7 mbar
for 320 s.
The LEED images reveal a pronounced
change of the diffraction pattern induced by Xe
22
D. Sander and J. Premper
Selected Results
Fig. 1: Stress measurements and electron diffraction
images during the the condensation of Xe on
Pt(111) at 30 K. The stress curve (red, left scale)
indicates a sizeable compressive stress change of
−2.2 N/m upon exposure of the clean Pt(111) surface
to Xe at a partial pressure (blue, right scale)
of 1 × 10 −7 mbar for 320 s. The top row shows
LEED images at 87 eV taken before and after Xe
exposure. Upon Xe exposure an area of blurred
diffracted intensity is found within the Pt first order
diffraction peaks labelled (1,0) and (0,1).
exposure. Prior to exposure a pattern indicative
of clean Pt(111) is observed, with distinct
and strong diffraction spots. This is shown in
the top row of Fig. 1, left image, where some
diffractions spots are identified. After exposure,
these spot intensities are diminished, see
the labels in the right image. An area with a
blurred intensity distribution is now observed
at the inner region. This LEED pattern suggests
that Xe has condensed on the Pt(111)
crystal, forming a not well ordered structure
on top of the surface at 30 K. Slight annealing
of this structure to 80 K induces the formation
of an ordered Xe- √ 3 × √ 3 surface structure.
The surface stress change of order −2.2 N/m
appears to be remarkably large for a phy-

Selected Results
sisorbed system. This assessment is based
on surface stress measurements on Pt(111) for
chemisorbed oxygen, where a saturation coverage
of O induces a compressive stress of
−2.2 N/m [5]. Here, a strong chemical bond
O–Pt with a binding energy of 5.5 eV is formed
[5]. It contrasts with the much lower adsorption
energy of 0.29 eV per atom for Xe on
Pt(111) [1]. This comparison leads us to the
first important result of this study which indicates
that the strength of the adsorbate bond is
not necessarily a valid indicator for the magnitude
of the resulting adsorbate-induced surface
stress change.
This comes as a surprise, as one might have
speculated that a weak adsorbate-substrate interaction,
as indicated by a minute binding energy,
should be linked to a small distortion of
the electronic structure of the substrate surface
region upon, and consequently a negligible
change of surface stress should result. This
line of thought fails to describe the comparably
strong surface stress change induced by Xe.
An important point in this respect is the
change of the electronic charge density at the
Pt(111) surface upon Xe-condensation. This
has been calculated [3], and the result is shown
in Fig. 2. The plot reveals that the electronic
charge density changes at both, the Xe atom
and the Pt surface atom due to the adsorption
of Xe on the surface. Electronic charge is reduced
at the Xe atom, it is enhanced between
Xe and the surface, and it is depleted within the
Pt surface layer. Although the binding energy
of Xe is low, there is a substantial modification
of the electronic structure of the substrate.
The impact of this charge redistribution on
surface stress has not been addressed yet. Future
experimental and theoretical endeavors
are called for to elucidate the electronic origin
of rare gas induced surface stress changes. It is
tempting to speculate that the Pauli exclusion
principle, which comes into play when closed
shell electron clouds of neighboring rare gas
atoms start to interact, might be a further factor
contributing to the compressive surface stress
change.
Our measurements of rare gas induced sur-
3.07 A
Xe/Pt
Xe
Pt
�n � n � n � n �n
Fig. 2: Plot of the calculated change of electronic
charge density ∆n for Xe adsorption at a height of
3.07 Å on top of a Pt(111) surface atom. The blue
color indicates a decrease of electronic charge density
around the Xe atom, whereas the charge density
is enhanced between Xe and Pt. This indicates
the formation of a surface dipole, where the positive
charge is located near the Xe atom, and the
negative close to the surface. Note that within the
topmost Pt surface layer a reduction of charge density
is calculated. Adopted from [3].
face stress change provide novel and first experimental
insights into a largely unexplored
field of surface science, where we strive for
an improved understanding of forces acting in
surface layers.
References
Xe
[1] L. W. Bruch, R. D. Diehl, and J. A. Venables, Rev.
Mod. Phys. 79, 1381 (2007).
[2] J. E. Müller, Phys. Rev. Lett. 65, 3021 (1990);
Appl. Phys. A 87, 433 (2007).
[3] J. L. F. DaSilva, C. Stampfl, and M. Scheffler,
Phys. Rev. Lett. 90, 066104 (2003).
[4] J. Premper, Diploma thesis, Martin Luther University
Halle-Wittenberg, 2010.
[5] Z. Tian, D. Sander, N. N. Negulyaev, V. S. Stepanyuk,
and J. Kirschner, Phys. Rev. B 81, 113407
(2010).
Pt
23

Selected Results
Quantum well states and oscillatory magnetic anisotropy in thin Fe films
U. Bauer, M. Dabrowski, J. Li, Y. Z. Wu, and M. Przybylski
in cooperation with
M. Cinal
Institute of Physical Chemistry of the Polish Academy of Sciences, Warsaw, Poland
Magnetic anisotropy is one of the key
properties of ferromagnetic films (FM) and
nanostructures and is of particular importance
for their application in magnetic recording
and spintronics. The magnetocrystalline
anisotropy is caused by spin-orbit coupling
of electrons, which can be interpreted as a
coupling between the spin of a moving electron
and the relativistic effect of the electric
field created by all nuclei and other electrons
present in the system. The magnetocrystalline
anisotropy energy (MAE) results
from the anisotropy of the spin-orbit coupling,
i.e. it is the difference of the total energies obtained
including the spin-orbit coupling term
with the magnetization pointing in two different
directions.
Since spin-orbit coupling is small, it can be
treated as a perturbation. The resulting correction
to the total energy of the system becomes
relevant only if the energy difference between
the unoccupied and occupied states is small,
and thus only the pairs of the states of energies
close to each other can contribute significantly
to MAE.
In a thin film electrons can move back and
forth between the upper and lower surface.
They may form standing waves if the wavelength
of the electron waves fits into the thickness
of the film. Such standing waves represent
states called quantum well states (QWS),
which can be occupied by electrons or remain
unoccupied. With increasing film thickness,
the energies of these pairs move. At specific
thicknesses (tn = t0 + nL, n=1,2,..), there exists
a pair of occupied and unoccupied states
for which the energies are very close to each
other, and thus they contribute significantly to
MAE. The oscillation period L is determined
24
Fig. 1: Schematics of Fe wedge on stepped surface
of Ag(001) with easy magnetization axis (blue
arrows) oriented parallel or perpendicular to the
steps. Red arrows represent incoming and outgoing
laser beam. Representative hysteresis loops for longitudinal
MOKE measurements for the easy magnetization
axis oriented either parallel (left panel)
or perpendicular (right panel) to the steps are also
shown. ∆S P denotes additional polar MOKE signal
due to tilting of the easy axis relative to the sample
plane by angle δ, not discussed here.
by the wavelength of the electron waves.
For thin films grown on single-crystalline
substrates, magnetic anisotropy reflects the
symmetry of the crystal surface. In particular,
films grown on (001) surfaces exhibit a
so-called fourfold anisotropy. Small changes
of magnetic anisotropy can be easily followed
if the fourfold symmetry is lowered by growing
FM films on stepped surfaces. The lower
symmetry has the consequence that the easy
magnetization axes of the fourfold anisotropy
are not equivalent any more. In case the steps
are oriented along one of the easy axes of the
fourfold anisotropy of a FM film, one of them
becomes the easy magnetization axis and the
other the intermediate magnetization axis.

Selected Results
In order to orient the magnetization along
the intermediate axis, it is necessary to apply
a small magnetic field. As a result, so-called
split hysteresis loops can be measured, which
are characterized by a shift field (Hs) being
defined as half of the distance between two
constituent loops. The more the magnetization
prefers an orientation along the easy-axis
(i.e. the larger the anisotropy, the larger Hs).
Therefore, Hs can be taken as a measure of the
anisotropy modification introduced by the substrate
steps (Fig. 1). Positive or negative Hs
refers to the situation where the easy magnetization
axis is oriented along or perpendicular
to the steps, respectively [1].
The experiments were performed for Fe
films grown on Ag(1,1,10) and Ag(1,1,6).
These are vicinal surfaces of Ag(001) with an
average terrace width of 4.5 and 2.5 atomic
distances, respectively. Magnetic hysteresis
loops were probed by in situ longitudinal magnetooptical
Kerr effect (MOKE) with a laser
diode of wavelength 670 nm and beam diameter

Circular dichroism in double photoemission
If the absorption of light in matter depends
on the helicity one calls this circular dichroism.
This absorption dependence manifests itself
also in the kinetic energy spectra of emitted
electrons. An example is core-level (e.g.
2p or 3p) photoemission on magnetic materials
which provides magnetic contrast. Our
recent activities are devoted to the study of
electron pair emission upon photon absorption
termed also double photoemission (DPE)
[1, 2]. In particular, we focussed on an energy
window which includes the emission of a 3p
photoelectron and the related Auger electron
[2]. This type of labeling follows from a single
electron notation. On the other hand coincidence
experiments emphasize the property of
the pair rather than those of the individual electrons.
Therefore the question arises whether
it is possible to observe dichroism for pairs
while the single electron spectra display no
dichroic effect. In order to address this point
we performed a DPE experiment on a Cu(001)
surface. A schematic view of the instrument
and geometry employed is shown in Fig. 1
[2, 3]. Two hemispherical electron energy analyzers
were used to detect two outgoing electrons
in coincidence. The kinetic energies are
given by Ele f t and Eright, respectively. The
BESSY II storage ring served as light source
and we selected a photon energy of hν=125 eV
of circular polarized light. The different helicities
will be labeled as σ + and σ − , respectively.
With this choice of the photon energy and setting
of the analyzers it is possible to detect the
3p photoelectron together with the resulting
Auger electron. In the conventional description
of Auger emission it is assumed that this
occurs in a subsequent step following the photoelectron
emission. We have demonstrated
previously that this picture is incorrect at least
for a Cu sample [2]. This means that the emitted
pair is a single entity rather than two individual
electrons. This statement was based
26
Z. Wei, R. S. Dhaka, and F. O. Schumann
Selected Results
Fig. 1: Schematic view of the coincidence experiment.
Circularly polarized light impinges onto the
Cu(001) sample in grazing incidence. Electrons
emitted within the gray emission cones are detected
by two hemispherical analyzers. A coincidence circuit
ensures the detection of pairs only.
on the observed energy distributions. An additional
proof would consist in observing a circular
dichroic effect in the electron pair emission
while the single electron spectra do not
show circular dichroism. In Fig. 2 we display
the important result. Panel (a) shows the 2D
energy distribution for the sum of both helicities
(σ + +σ − ), while in panel (b) the difference
(σ + -σ − ) is shown. It is apparent that the 2D
energy spectrum in panel (a) has two localized
regions where the intensity is maximal. Those
regions are marked with A and B with the energy
coordinates (45 eV, 57 eV) and (57 eV,
45 eV), respectively. These energies can be
easily identified as the photoelectron at 45 eV
while 57 eV is the kinetic energy of the Auger
electron. The dashed diagonal line through the
intensity pockets marks a line of constant sum
energy Esum = Ele f t + Eright. Along this line,
but outside the regions A and B, the intensity
is not zero but has a finite value. This can only

Selected Results
Fig. 2: In (a) we display the 2D energy distribution
for the sum of both helicities (σ + +σ − ). In (b)
we show the difference (σ + -σ − ) spectrum. The energy
regions A and B mark those positions where
a 3p photoelectron and Auger electron is detected
in coincidence. At these positions the difference is
largest. It amounts to ± 12 % if we compute the
ratio of the difference to the sum.
be understood if we consider the electron pair
as a single entity [2]. The difference spectrum
(σ + -σ − ) is essentially constant over the whole
2D energy window except near the regions A
and B. Near region A the difference is positive
while at region B it is negative, the integral of
the difference spectrum is zero as expected for
a dichroic effect.
In order to proof that the dichroic effect observed
in Fig. 2 (b) is a genuine effect of a
pair, one needs to show that the single electron
spectra display no dichroism. These were
obtained without the coincidence logic. As an
example we show in Fig. 3 (a) such a spectrum.
The spectra cover the photoelectron and
Auger electron with the energy positions labeled.
The red spectrum has been measured
with σ + while the blue spectrum was measured
Fig. 3: In a) we display helicity dependent single
electron spectra which include the Auger and 3p
photoelectron. In b) we plot the difference curve
which is close to zero. Calculating the ratio of the
difference to the sum gives a value below 3 %.
with σ − . Both spectra are essentially identical
as the difference spectrum displayed in panel
b) demonstrates. In particular, there is no difference
intensity at the energy positions of the
single electron peaks. We conclude that the
dichroic effect seen in Fig. 2 (b) is not due
to dichroism in the single electron spectra, but
is a property of the pair. This is additional evidence
that the Auger emission proceeds in a
single step upon photon absorption by the core
level.
References
[1] F.O. Schumann, C. Winkler, and J. Kirschner,
physica status solidi (b) 246, 1483 (2009).
[2] G.A. van Riessen, Z. Wei, R.S. Dhaka, C. Winkler,
F.O. Schumann and J. Kirschner, J. Phys.:
Condens. Matter 22, 092201 (2010).
[3] G.A. van Riessen, F.O. Schumann, M. Birke, C.
Winkler, and J. Kirschner, J. Phys. Cond. Matter
20, 442001 (2008).
27

Selected Results
Spin resolved photoelectron microscopy using a two-dimensional
spin-polarizing electron mirror
C. Tusche, M. Ellguth, A. A. Ünal, C.-T. Chiang, A. Winkelmann, A. Krasyuk, and J. Kirschner
in cooperation with
M. Hahn and G. Schönhense
Johannes-Gutenberg-Universität Mainz, Mainz, Germany
Electrons in a solid state system are
in principle characterized by their energy-,
momentum-, and spin degrees of freedom. In
particular, the spin of the electron gives rise
to many fundamental phenomena observed in
solid state physics, like magnetism and electron
correlation. However, while energy and
momentum are readily accessible in a photoemission
experiment, it takes considerable effort
to measure the spin degree of freedom of
the electron.
As electrons cannot be separated by their
spin (“up” or “down”) in a Stern-Gerlach type
experiment, an electron spin detector involves
scattering at a suitable target where a measurable
quantity, e. g. the scattering cross section,
shows an asymmetry with respect to the spin.
Setups typically employed are the Mott- or
SP-LEED detectors [1]. These are characterized
by a fairly low efficiency, due to an overall
low reflectivity or a low asymmetry function,
and the restriction to measure only one
data point at a time. This, in particular, is
a major limitation when using state-of-the-art
electron spectrometers with multichannel detection
and electron microscopy imaging techniques.
There, due to the large number of data
points, spin-resolved measurements are practically
impossible with existing single-channel
spin detectors.
To access the local electron spin polarization
in images recorded by a photoelectron
emission microscope (PEEM), we developed a
new two-dimensional (2D) spin filter. The 2D
spin filter, similar to the SP-LEED detector, is
based on the spin dependent reflectivity of low
energy electrons at a single crystal target due
to spin-orbit coupling [2]. Here we have cho-
28
sen a W(100) crystal due to its reliable preparation
procedure. In the 2D spin filter, scattering
takes place in the (00)-LEED spot, which
is unique among all LEED reflections in that
the momentum transfer vector is oriented normal
to the target surface. This geometry allows
us to encode the additional information associated
with the x and y coordinate of the PEEM
image into the angle of incidence of electrons
scattered at the W(100) target. Like for a mirror,
this angle is conserved after reflection even
when a small energy spread of the incoming
beam is allowed [3].
source image
retarding lens
spin−filtered image
W(100) crystal
direct image
for retracted target
Fig. 1: Scattering geometry at the W(100) crystal.
Scattering takes place under parallel beam conditions,
preserving the spatial information of the
source image. The spin-integrated image is obtained
by retracting the W(100) crystal.
As outlined in Fig. 1, the W(100) crystal is
mounted at 45 ◦ with respect to the incoming
beam. The transformation of the PEEM image
into a parallel beam and vice versa is accomplished
by two identical electrostatic retarding
lenses. These lenses are also used to adjust the
kinetic energy of the electrons to the optimum
working point.
As a first proof of principle we recorded
spin-resolved PEEM images of the magnetic

Selected Results
a)
M ±
b)
[010]
[001]
25°
p
intensity (arb. u.)
1.4
1.2
1
intensity (arb. u.)
1.6
1.4
1.2
1.0
0.8
line profile
fit
0 1 2 3 4
distance (µm)
Fig. 2: (a) Spin-filtered PEEM image of magnetic
domains of an 8 ML Co film observed after the
electron beam was scattered at the W(100) crystal.
(b) A high magnification image of the area marked
by the circle in (a). The inset in (b) shows an intensity
profile across the domain wall as indicated by
the line.
domain structure of ultrathin Co films grown
on a Cu(100) surface, a well characterized prototypical
system. In particular, from other experiments,
a 40-50% spin polarization of electrons
emitted in two-photon-photoemission
(2PPE) is known.
As the most important result, the pattern
of vertically aligned magnetic domains in the
Co film can be directly observed as a blackwhite
contrast when the electrons are scattered
with Ekin = 27 eV at the target. In the 2PPE-
PEEM image shown in Fig. 2(a), the grey scale
directly corresponds to measured intensities
from the CCD camera. Remarkably, the image
in Fig. 2(a) was integrated over a time of
only 120 s. This comparably short time is the
result of the simultaneous measurement of all
image pixels within one single exposure.
Figure 2(b) shows a high magnification image
of the magnetic domain boundary. From
the line profile (see inset) across the domain
wall we observe an intensity variation of 46%.
With the known spin polarization of the photoelectrons
this translates into a spin sensitivity
(i. e. the asymmetry expected for a 100%
polarized beam) of S = 42 ± 5%. The width
of the domain wall derived from the profile is
500 ± 30 nm. This value is about 20% larger
than values reported in literature for films of
comparable thickness [4]. It is therefore reasonable
to conclude that the instrumental image
resolution is better than 300 nm, corresponding
to a total of 3800 independent pixels
in the image. This is an important result, as
the efficiency of the spin detector, defined by
the rate at which data points are collected, is
directly proportional to the number of parallel
detected pixels. A comparison with the typical
mosaic spread of a high quality tungsten crystal
shows that the observable number of independent
pixels is primarily limited by the quality
of the crystal, through angular broadening
of the reflected beam [3].
While we demonstrated spin filtering of
PEEM images, the same setup can be used
for the spin analysis of any 2D electron distribution.
In particular, applications in multichannel
electron spectrometers, or the spinresolved
measurement of 2D electron momentum
images are possible.
References
[1] D. Pierce, R. Celotta, M. Kelley, and J. Unguris,
Nucl. Instrum. Methods Phys. Res. A 266, 550
(1988)
[2] J. Kirschner and R. Feder, Phys. Rev. Lett. 42,
1008 (1979)
[3] C. Tusche, M. Ellguth, A. A. Ünal, C.-T. Chiang,
A. Winkelmann, A. Krasyuk, M. Hahn, G.
Schönhense, and J. Kirschner, Appl. Phys. Lett.
99, 032505 (2011)
[4] A. Berger and H. P. Oepen, Phys. Rev. B 45,
12596 (1992)
29

Selected Results
Domain walls in ferroelectric and multiferroic materials – microstructure
and impact on material properties
M. Alexe, Y. S. Kim, I. Vrejoiu, and D. Hesse
in cooperation with
H. Han and S. Baik
Pohang University of Science and Technology, Pohang, Korea
and
W. Lee
Korea Research Institute of Standards and Science, Daejeon, Korea
Domain walls in ferroic (ferroelectric, ferromagnetic
or ferroelastic) materials significantly
contribute to the properties of the latter,
because microstructure and mobility of these
walls largely determine the switching properties.
Switching between different states is a
fundamental process which occurs in many applications
of ferroic materials. 180 ◦ domain
boundaries in ferroelectric materials, e.g., determine
the switching properties of ferroelectric
random access memories. In case of multiferroic
materials, i.e. materials involving at
least two ferroic order parameters simultaneously,
even switching between, e.g., four different
memory states may occur. Microstructure,
mobility, and other properties of domain
walls are thus presently under investigation,
particularly on the nanoscale, because the increasing
demands for a high memory density
result in a downsizing of the memory elements
into the nanoscale range.
In micron-size ferroelectric capacitors,
switching follows the well-known
Kolmogorov-Avrami-Ishibashi (KAI) kinetics.
Our experiments on Pt/Pb(Zr,Ti)O3/Pt
nanocapacitors showed, however, that the KAI
model is not applicable in nanocapacitors [1].
An epitaxial Pb(Zr0.2Ti0.8)O3 (PZT) thin film
of 35 nm thickness was deposited onto an
epitaxial Pt layer on a MgO(100) single
30
and
C.-L. Jia and K. W. Urban
Forschungszentrum Jülich, Jülich, Germany
crystal substrate by pulsed laser deposition
(PLD). Nanosize Pt top electrodes were
deposited by e-beam evaporation through an
anodic alumina stencil mask with a pore size
of 70 nm. To observe switching dynamics, the
method described by Gruverman et al. was
used using piezoresponse force microscopy
(PFM) [2].
Fig. 1: (a) PFM phase, (b) PFM amplitude images,
and (c) schematical cross-sectional domain structures
developing at different pulse widths between
200 ns and 1 s under an applied voltage of +2 V [1].
Figure 1 shows PFM images of the domain
configuration developed at different pulse
widths between 200 ns and 1 s. Polarization
switching for most of the nanoscale capacitors
typically proceeds as expected via nucleation
and subsequent lateral domain growth.
But unlike the case of micron-scale capacitors,
in which many nuclei occur at different
places, here there is always only one nucleus,
which is always generated at the same

Selected Results
edge of the capacitor. Based on the experimental
findings, a new mathematical switching
model of non-KAI type was developed that
is in very good agreement with the experimental
data [1]. The nucleation of a single
180 ◦ domain at the capacitor edge, its rapid
spread towards the counterelectrode, and the
subsequent, slower lateral movement of the
180 ◦ domain boundary (Fig. 1(c)) constitute
the physical base of this model. The different
mobilities of the charged, head-headcoupled,
bottom part and the non-charged,
head-tail-coupled, lateral parts of the parabolic
domain boundary (Fig. 1(c), second from left)
can be explained on the base of the significantly
different atomic-scale microstructure of
charged and non-charged 180 ◦ domain boundaries
in PZT. The latter was analyzed using
the method of negative-spherical-abberationcoefficient
imaging in high-resolution transmission
electron microscopy (HRTEM) [3].
Fig. 2: Part of a processed cross section HRTEM
image of the bottom of a ferroelectric 180 ◦ boundary
in a PZT layer close to the substrate interface.
Image taken with negative coefficient of spherical
abberation in an abberation-corrected TEM at FZ
Jülich. The image was processed to visualize the
magnitude and direction of the electric dipole in
each unit cell and shows the continuous rotation of
the dipoles in a roughly triangular region [4].
Applying the same method, an even more
interesting finding has recently been made:
According to textbook knowledge, the polarisation
vector in tetragonal PZT can have only
six specific directions in space. Different from
the magnetization vector which can continuously
rotate, no such rotation is allowed for the
ferroelectric polarization due to the very large
related electrostrictive energy. However, as we
found, in a nanosize region of a PLD-grown
PZT layer close to its interface with the substrate,
a continuous rotation of the polarization
vector occurs, obviously due to the influence
of the depolarizing field [4]. Figure 2 shows a
correspondingly processed HRTEM image of
the nanoregion, displaying the continuous rotation
of the dipoles.
Fig. 3: Photocurrent-voltage characteristics of a
BiFeO3 single crystal obtained by successively
contacting three tips A, B, C (photo in the inset)
of a multicantilever AFM chip [5].
The impact of the ferroelectric 71 ◦ and 109 ◦
domain boundaries in multiferroic BiFeO3 on
the unconventional photovoltaic properties of
this material are presently under intensive discussion.
We recently studied the anomalous
photovoltaic effect of self-grown BiFeO3
single crystals applying photoelectric atomic
force microscopy and PFM, and we were able
to show that a nanoscale top electrode is able
to efficiently collect the photoexcited carriers,
increasing the external quantum efficiency by
up to seven orders of magnitude [5]. Figure
3 shows that the photocurrent scales with the
number of nanoscale top electrodes. The role
of the domain boundaries for this process is
presently under study.
References
[1] Y. Kim et al., Nano Letters 10, 1266 (2010)
[2] A. Gruverman, D. Wu, and J. F. Scott, Phys. Rev.
Lett. 100, 097601 (2008)
[3] C.-L. Jia et al., Nature Materials 7, 57 (2008)
[4] C.-L. Jia et al., Science 331, 1420 (2011)
[5] M. Alexe and D. Hesse, Nature Comm. 2, 256
(2011)
31

Selected Results
Local thermal analysis of current-voltage characteristics of solar cells
The dark current of solar cells can be described
by the two-diode model, comprising
two exponential contributions. These are the
so-called “diffusion current” Jdi f f described by
its saturation current density J01 and the depletion
region “recombination current” Jrec described
by its saturation current density J02 and
ideality factor n2. Jdi f f is a measure of all recombination
processes in the bulk and in the
emitter volume and dominates at high forward
bias, and Jrec is due to recombination in the
depletion region of the pn-junction and dominates
at low forward bias. Dark lock-in thermography
(DLIT) allows one to image the forward
current density quantitatively. In silicon,
DLIT at a forward bias of about 0.5 V reveals
predominantly the J02- and at 0.6 V predominantly
the J01-contribution. However, these are
always “mixed” images, hence even at 0.5 V,
contributions of J01 and at 0.6 V contributions
of J02 are visible in the images. Since certain
recombination centers may influence J01, J02,
and n2 in a different way, a separate imaging
of both contributions would be highly desirable.
The purpose of this work is to develop
a method which allows a separate imaging of
all three relevant dark current parameters J01,
J02, and n2, thereby Jdi f f and Jrec, and of the
ohmic parallel conductance G p = 1/Rp (Rp =
parallel resistance).
Within a limited spatial resolution given by
the thermal diffusion length, the −90◦ component
of the DLIT image T 90◦(x,
y) can be scaled
in units of the locally dissipated power density
[1] by applying
p(x, y) =
O. Breitenstein
in cooperation with
K. Bothe and J. Müller
Institute of Solar Research, Hameln, Germany
T −90◦(x,
y)P
< T −90◦ (x, y) > A
(1)
(< T −90◦(x,
y) > = average value of T −90◦(x,
y),
P = total dissipated power, A = cell area).
32
A special feature of the method described
here is that it explicitly considers the arearelated
series resistance Rs(x, y) to each position
(x, y), given in units of Ωcm 2 , which either
may be assumed to be position-independent or
may be imported from an independent imaging
method like EL/PL imaging [2] or RESI [3].
Then the local bias V(x,y) is the applied bias
VB minus the voltage drop at the local series
resistance Rs(x, y). Thus, neglecting the power
dissipation due to the voltage drop in the sheet
resistance, the local current density J(x,y) can
be expressed as:
J(x, y) =
VB
2Rs(x, y) −
�
V2 B p(x, y)
−
4Rs(x, y) 2 Rs(x, y)
(2)
Now the local voltage V(x, y) may be calculated
for any bias voltage VB by considering
the voltage drop accross Rs(x, y). Then the influence
of ohmic shunting is regarded. It is assumed
that the DLIT image taken at a weak reverse
bias VBrev (typically -1 V) contains only
the ohmic contribution, leading to:
Gp(x, y) = Jrev(x, y)
(3)
Vrev(x, y)
This image enables the correction of all forward
currents for ohmic shunt contributions.
The main task is now to calculate the images of
the remaining two-diode-parameters J01 (x, y),
J02 (x, y), and n2(x, y). This is performed by
evaluating three forward bias images measured
at three different forward biases (e.g. 0.5,
0.55, and 0.6 V) which are series resistancecorrected
as described above. Since this evaluation
cannot be performed analytically, a special
iteration method is applied whose details
are described in [4].

Selected Results
Fig. 1: (a) Measured current density, (b) diffusion
current density, and (c) recombination current density
at +0.55 V of a multicrystalline cell, (d) ideality
factor scaled from 1.5 to 5.
The iteration method was applied to a
156x156 mm 2 sized commercial multicrystalline
solar cell. The parameters JBrev = −1V,
VB1 = 0.5 V, VB2 = 0.55 V, and VB3 = 0.6 V
have been used and a constant Rs of 0.2 Ωcm 2
was assumed. This cell did not contain any
ohmic shunts and had a very low series resistance.
Figure 1(a) shows the measured current
density map of this cell at 0.55 V calculated
according to Eq. (2), (b) shows the diffusion
current and (c) the recombination current densities,
all in the same scaling, and (d) shows the
ideality factor map scaled from 1.5 to 5. This
image appears quite noisy since at the lowest
bias (0.5 V) the current densities are very
weak. However, in regions of high recombination
current density the results are meaningful.
Thus, the image shows that in region C the ideality
factor is about 2.4, in region D about 4.2
is measured and in most of the area it is close to
2. The measured current density maps and the
current density maps simulated from the calculated
J01-, J02-, n2- and Gp distributions were
virtually indistinguishable for all 4 biases.
By evaluating the local 2-diode parameters,
also I-V characteristics for selected regions
may be calculated and compared with each
other. Figure 2 shows such characteristics of
the regions of shunts A and B marked in Fig.
1(a). They nicely confirm that, at 0.55V, shunt
A is indeed dominated by the recombination
current and shunt B by the diffusion current
contribution. Note that in the simulations of
Fig. 2 the series resistance is not considered,
hence here the bias is the local bias across the
junction in this position.
Fig. 2: Simulated local I-V characteristics of
shunts A and B of Fig. 1(a).
These results show that a separation of all
current contributions in solar cells is possible
by this method. If there should be regions of
high series resistance in the investigated cell,
an independently obtained image of the series
resistance must be known. The results of this
procedure are especially useful to identify local
origins of the diffusion and the recombination
current and thus to optimize the open
circuit voltage and the fill factor of solar cells.
References
[1] O. Breitenstein, W. Warta, M. Langenkamp,
Lock-in Thermography - Basics and Use for Evaluating
Electronic Devices and Materials (2nd
ed.), Berlin: Springer, 2010
[2] M. Glatthaar, J. Haunschild, M. Kasemann, J.
Giesecke, W. Warta, and S. Rein, physica status
solidi RRL 4, 13 (2010)
[3] K. Ramspeck, K. Bothe, D. Hinken, B. Fischer,
J. Schmidt, and R. Brendel, Appl. Phys. Lett. 90,
153502 (2007)
[4] O. Breitenstein, Solar Energy Materials & Solar
Cells, 95, 2933 (2011)
33

Selected Results
Atomic layer deposition assisted template approach for electrochemical
synthesis of Au crescent-shaped half-nanotubes
Y. Qin, L. F. Liu, O. Moutanabbir, R. B. Yang, and M. Knez
Noble metal nanostructures can strongly interact
with visible light exhibiting a resonant
excitation of the collective oscillations of their
conduction electrons, namely the surface plasmon
resonance [1, 2]. The resonance strength
and wavelength strongly depend on the geometry
of a metal nanostructure and the surrounding
medium [3]. Thus, the ability to tailor
and tune these parameters to adjust the plasmonic
behavior for meeting the targeted application
is highly desirable [4]. Here, we demonstrate
a flexible template-based approach for
the synthesis of sharp-edged crescent-shaped
half-nanotubes (HNTs).
Fig. 1: A schematic diagram illustrating the fabrication
process of HNTs.
Figure 1 schematically illustrates the synthetic
approach. Initially, a ZnO layer is deposited
onto the pore walls of an anodic aluminum
oxide (AAO) template and the remaining
pores are filled with Al2O3 by atomic layer
deposition (ALD). After an ion-milling process
to remove the capping layers, a stabilizing
polystyrene support is attached to one side of
the template to stabilize the Al2O3 nanowires
(NWs) inside the pores. In the next step, the
remaining ZnO is selectively removed with
34
in cooperation with
A. L. Pan
Hunan University, Changsha, P. R. China
HNO3, resulting in free space surrounding the
Al2O3 NWs inside the pores. A template with
crescent-shaped channels for electrodeposition
is created after the removal of the polystyrene
support by annealing in air. Finally, electrodeposition
of Au is performed to fill the channels.
Fig. 2: SEM images of (a) an AAO template (with
180 nm pore diameter) after ALD of ZnO (40 nm)
and Al2O3 (50 nm) and subsequent ion milling, (b)
the template after selective etching of ZnO and removal
of polystyrene, (c) the template after electrodeposition
of Au, (d) HNT arrays released from
the template.
Figure 2(a) shows a template after the ion
milling step. The ZnO layers exhibit circular
bright lines. After removal of ZnO and
polystyrene, crescent-shaped channels are produced,
resulting from the displacement of the
Al2O3 NWs and their attachment to the pore
walls (Fig. 2(b)). The cross-sectional view of
the Au HNTs is visible after ion milling (Fig.
2(c)). The HNTs display sharp edges, consistent
with the shape of the initial channels.
Figure 2(d) shows HNT arrays released from
the template. Their length can reach 10 µm or

Selected Results
more and their crescent-shaped profile can be
conveniently controlled by varying the thickness
of the ZnO coating (Fig. 3).
Fig. 3: (a) Schematic illustration showing the geometrical
parameters of the HNTs being tunable
with the thickness of the ZnO layer. (b), (c) and
(d) SEM images of HNTs obtained with ZnO coating
thicknesses of 60 nm, 40 nm, or 15 nm.
Figure 4 shows scattering spectra of HNTs.
For released HNTs with lengths of 5.6 µm and
thicknesses of 80 nm, two resonance peaks at
575 nm (transverse mode) and 860 nm (longitudinal
mode) are observed. The spectrum of
HNTs with thicknesses of 30 nm and lengths
of 4.2 µm shows significant overlapping of
the resonance peaks. Samples embedded in
the Al2O3 matrix show one distinct resonance
peak at 810 nm. The resonance excitation in
short axis mode is suppressed with Al2O3 covering
the sharp edges of the HNTs. These results
reveal that the plasmon resonance is sensitive
to the geometry of the HNTs and their
optical properties can be tailored by varying
the geometrical parameters, in particular the
edge sharpness.
Figure 5 shows the Raman spectra of crystal
violet (CV) adsorbed on various samples.
With the HNTs embedded in the template (Fig.
2(c)), a clear enhancement is observed. The
enhancement obtained with released HNTs is,
however, even ∼600 times larger. An Ausputtered
substrate and Au NWs (diameter and
length similar to the HNTs) were used for reference
measurements with no detectable signal
enhancement resulting. Accordingly, the
strong Raman signal obtained from the re-
Fig. 4: Scattering spectra of HNTs having a thickness
of 80 nm embedded in AAO (red) or spread
on a Si substrate (blue) and HNTs with a thickness
of 30 nm spread on a Si substrate (black).
leased HNTs is a direct evidence of the excitation
of surface plasmons at the sharp edges
of the HNTs.
Fig. 5: Surface enhanced Raman scattering spectra
of CV molecules adsorbed on released HNTs, on
HNTs embedded in AAO (amplified by a factor of
600), on a Au-sputtered Si substrate, and on Au
NWs. Inset: 50 µm x 50 µm optical image of the
measured HNT sample.
References
[1] C. F. Bohren, D. R. Huffman, Absorption and
Scattering of Light by Small Particles, New York:
Wiley, 1983.
[2] U. Kreibig, M. Vollmer, Optical Properties of
Metal Clusters, Springer series in materials science,
Vol. 25, Berlin: Springer, 1995.
[3] U. Kreibig, L. Genzel, Surf. Sci. 156, 678 (1995).
[4] Y. Qin, A. L. Pan, L. F. Liu, O. Moutanabbir, R.
B. Yang, and M. Knez, ACS Nano 5, 788 (2011).
35

Synthesis and electrical characterization of InSb nanowires
A. T. Vogel, J. V. Wittemann, E. Pippel, and V. Schmidt
in cooperation with
B. Büttner and G. Schmidt
Martin-Luther-Universität Halle-Wittenberg, Halle, Germany
Indium antimonide (InSb) is a fascinating
material. It exhibits the highest electron mobility
(7.7x10 −4 cm 2 /Vs), the smallest effective
electron mass (0.014 m0), and the largest electron
magnetic moment among all III-V semiconductors
[1]. Due to its small effective electron
mass and the correspondingly large exciton
radius, quantum size effects already set in
at sizes of about 50 nm, which, in combination
with the large g-factor, makes InSb nanostructures
ideal objects for fundamental transport
studies; that is why we are interested in
synthesizing high quality InSb nanowires.
For growing InSb nanowires a chemical
beam epitaxy (CBE) system has been set up
at the MPI, which is up and running since mid
2009. Similarly to a metal-organic chemical
vapor deposition (MOCVD), CBE also employs
metal-organic precursors as sources of
the group III and group V elements, but in
contrast to an MOCVD system, pressures are
held in the 10 −4 to 10 −5 mbar range, where
gas transport is still ballistic. Little was known
at that time on the controlled growth of InSb
nanowires and none on CBE growth. Our goal
was to synthesize single crystalline, defectfree
InSb nanowires directly and epitaxially on
different III-V substrates with additional emphasis
put on preventing the unwanted deposition
of InSb in between the vertically grown
nanowires. In studying the effect of precursor
fluxes, III/V ratio, and temperature on the
growth of InSb nanowires, we could identify
two markedly different growth regimes. A
low temperature growth regime for substrate
temperatures between 300 ◦ C and 400 ◦ C and
V/III-ratios of 1.5 to 5 and a high temperature
regime for temperatures between 410 ◦ C and
470 ◦ C with V/III-ratios of 7 to 30 [3]. Wire
36
Selected Results
growth is in both cases initiated by a Au (or
Ag [2]) catalyst nanoparticle deposited onto
the substrate surface.
Fig. 1: Top: schematic of InSb nanowire growth
regimes; low temperature: liquid In catalyzed, high
temperature: solid AuIn2 catalyzed. Bottom: SEM
of InSb nanowires grown at 460 ◦ C and V/III=15
on InSb(111).
As schematically indicated in Fig. 1 the two
growth modes fundamentally differ with respect
to composition and state of the catalyst
during growth. While at low temperatures, the
Au particle, upon exposure to the In precursor,
forms a very In-rich, liquid In:Au alloy,
a solid AuIn2 alloy particle forms in the high
temperature growth regime. A further difference
is that the nanowires grown in the high
temperature growth regime are defect free, single
crystalline, cubic InSb and that, as shown
in the SEM image of Fig. 1, the deposition of a
parasitic InSb layer on the substrate is strongly
suppressed.
For electrical characterization, single InSb
nanowires grown in the high temperature
growth regime were contacted by electron

Selected Results
Fig. 2: SEM image of an InSb nanowire contacted
by electron beam lithography; inset: electrical
characteristic of the InSb nanowire at room
temperature; resitivity ρ=0.037 Ωcm.
beam lithography at the Martin Luther University
Halle-Wittenberg and measured there as
well, see Fig. 2. The current-voltage characteristic
shown in the inset of Fig. 2 reveals a
resitivity of 0.037 Ωcm, which is more than
one order of magnitude higher than that of bulk
InSb, but in good agreement with what has
been reported for InSb nanowires by Caroff et
al. [4]. The strong deviation of the nanowire
resistivity from bulk InSb properties is presumably
related to a corresponding reduction
of the charge carrier mobility due to surface
scattering, as commonly observed in III-V
nanowires.
One way of reducing surface scattering and
of increasing the mobility is to cover the InSb
nanowires with a thin shell of GaSb. Due to
the significantly larger bandgap of GaSb (0.73
eV compared to 0.17 eV) and the type-I band
alignment [5], both electrons and holes would
be confined within the InSb nanowire. Using
triethylgallium as Ga percursor we managed
to cover the InSb nanowires with a 5-10 nm
thick, epitaxial, but partly relaxed GaSb shell.
In the high resolution TEM image of Fig. 3
one can clearly distinguish the InSb exhibiting
Moiré fringes from the GaSb shell. The EDX
linescan shown in Fig. 3 across the core-shell
nanowire confirms the presence of a Ga-rich
surface layer.
To summarize, we could synthesize high
quality, epitaxial, and defect-free InSb
Fig. 3: InSb-core-GaSb-shell heterostructure
nanowire. Top: high resolution TEM of the InSb-
GaSb interface region. Bottom: EDX line scan
across the core-shell nanowire.
nanowires and cover them with an epitaxial
GaSb shell. Further studies on the electrical
properties of such core-shell nanowires are in
progress.
References
[1] H. A. Nilsson, P. Caroff, C. Thelander, M. Larsson,
J. B. Wagner, L.-E. Wernersson, L. Samuelson,
and H. Q. Xu, Nano Lett. 9, 3151 (2009)
[2] A. T. Vogel, J. de Boor, M. Becker, J. V. Wittemann,
S. Mensah, P. Werner, and V. Schmidt,
Nanotechnol. 22, 015605 (2010)
[3] A. T. Vogel, J. de Boor, J. V. Wittemann, S. Mensah,
P. Werner, and V. Schmidt, Crystal Growth
& Design 11, 1896 (2011)
[4] P. Caroff, J. B. Wagner, K. A. Dick, H. A. Nilsson,
M. Jeppsson, K. Deppert, L. Samuelson, L.
R. Wallenberg, and L.-E. Wernersson, Small 4,
878 (2008)
[5] S. Ben Rejeb, M. Debbichi, M. Said, A. Gassenq,
E. Tournié, and P. Christol, J. Phys. D: Appl.
Phys. 43, 325102 (2010)
37

Selected Results
Influence of surface reconstruction on the morphology of nanowires
S. Senz, O. Moutanabbir, R. Scholz, and Y. Wang
in cooperation with
Ch. Wiethoff, T. Nabbefeld, F. Meyer zu Heringdorf, and M. Horn-von Hoegen
Universität Duisburg-Essen, Duisburg, Germany
Silicon nanowires (SiNWs) are versatile
nanotechnological building blocks. To date, a
variety of metals have been used to synthesize
high-density epitaxial SiNWs through metalcatalyzed
vapor phase epitaxy. Understanding
the impact of the catalyst on the intrinsic properties
of SiNWs is critical for precise manipulation
of the emerging SiNW-based devices.
Recently, we demonstrated that SiNWs synthesized
at low-temperature using Al as a catalyst
present distinct properties pointing to the
crucial role of the catalyst atoms in shaping the
structural and electrical properties of SiNWs
[1].
The nanowire growth was performed in an
ultra high vacuum chemical vapor deposition
reactor with a background pressure of 10 −10
mbar using Si(111) substrates in the temperature
range 410 − 470 ◦ C. Figure 1(a) shows
a scanning electron microscopy (SEM) image
of Al-SiNWs grown at the highest temperature
(470 ◦ C). A high density ((3.81 ± 0.42) ×
10 9 cm −2 ) of uniform nanowires is obtained
at a growth rate of 20 nm/min. The grown
nanowires have a height of (500 ± 28) nm
and a diameter of (81 ± 7) nm. We observed
that at lower temperatures the nanowire diameter
becomes smaller. Independently of
the growth temperature, the grown nanowires
show hexagonal faceting with {211}-type sidewalls
(Fig. 1(b)). Identical faceting was previously
reported for Au-catalyzed nanowires
having a diameter above 10 nm [2].
The interesting observation here is that
the Al-SiNW sidewall surface is atomically
smooth in contrast to Au-catalyzed SiNWs,
which display a faceted and rough sidewalls
surface [2, 3]. This can be clearly seen in
Fig. 1(c) showing a high resolution cross-
38
Fig. 1: (a) SEM image of high-density SiNWs
grown at 470 ◦ C. The scale bar denotes 500 nm.
(b) top-view TEM image of radial slices of Al catalyzed
SiNWs. Inset: Top-view SEM image of individual
nanowire. (c) high resolution XTEM image
of SiNW sidewall. Inset is a close-up image of
the nanowire surface.
sectional transmission electron microscopy
(TEM) image of the sidewall of an as-grown
nanowire. In situ electron microscopy studies
have demonstrated that the roughness of
Au-SiNWs originates from a periodic sawtooth
faceting [2] resulting from Au-induced
(111) and (113) facets on the Si(112) sidewall
surface [3]. Analogously, it is plausible that
the nature of the interaction of Al atoms with
the Si(112) surface may play the key role in
defining the morphology of SiNW sidewalls

Selected Results
since the presence of Al catalyst atoms on the
nanowire surface is inevitable as confirmed by
EDX [1]. To test this hypothesis, we investigated
the behavior of Al atoms on Si(112) surface
using spot-profile-analyzing low-energy
electron diffraction (SPA-LEED). Reciprocal
space maps (RSMs), which represent the surface
lattice rods in the reciprocal space, were
also recorded using this setup.
Fig. 2: (a) in situ 1D-SPA-LEED spot profiles in
[11¯1] direction as a function of Al coverage on
Si(112); RSMs along [11¯1] direction and the corresponding
diffraction pattern (inset) before (b) and
after (c) surface ordering.
In general, the Si(112) surface is composed
of quasiperiodic nanoscale facets. Each
nanofacet consists of a single unit cell wide
(111) terrace opposed by a 6 to 11 nm wide
(337) terrace [4]. This unique faceting results
from the low free energy of a single
unit cell of the Si(111) (7 × 7) reconstruction
combined with the stability of reconstructed
Si(337). Figure 2(a) shows in situ 1D SPA-
LEED spot profiles recorded for an increasing
amount of Al on Si(112) surface along the
[11¯1] direction. We note that two spots are observed
for the initial surface. These spots are
diffuse as expected from the surface disorder
in this direction [4]. At an Al coverage of 1
atom/nm 2 , these spots vanish and new, relatively
sharp spots appear at 0 Å −1 and -0.67
Å −1 . A third spot at +0.67 Å −1 emerges later
at an Al coverage of 3 atoms/nm 2 . Each of the
observed spots is associated with a distinct surface
morphology with characteristic stepped
surfaces and nanofacets. As shown below, the
observed new spots are the (¯10) and the (10)
of the (112) surface, corresponding to an unit
cell size of 941 pm. The increase of Al coverage
up to 4.4 atoms/nm 2 enhances the sharpness
of the spots, which can be understood as
an increase in the surface order along the [11¯1]
direction. Figures 2(b) and 2(c) show RSMs
obtained before and after this surface ordering.
At the initial stage, the dominant features
are (337) reciprocal lattice rods which, under
closer inspection, exhibit a fine structure which
is caused by an ordered step sequence with a
terrace width of 11.5±1.5 nm and a step height
of 0.8 nm. A significant change is, however,
detected in the second RSM (Fig. 2(c)). Remarkably,
only the (112) reciprocal lattice rods
are observed. Note that the (112) rods do not
exist in a pristine (112) surface. Furthermore, a
6-fold periodicity is established. This demonstrates
that the presence of Al atoms on Si(112)
surface revokes the reconstruction along the
[¯1¯12] direction leading to equivalent adjacent
step edges and hence to smooth nanowire sidewalls.
Smooth nanowire surfaces present certain
advantages expected from the weak charge
carrier and phonon scattering.
References
[1] O. Moutanabbir et al., ACS Nano 5, 1313 (2011)
[2] F. M. Ross et al., Phys. Rev. Lett. 95, 146104
(2005)
[3] C. Wiethoff et al., Nano Lett. 8, 3065 (2008)
[4] A. A. Baski et al., Phys. Rev. Lett. 74, 956 (1995)
39

Selected Results
Structural and magnetic interlayer coupling investigations of
SrRuO3/R0.7A0.3MnO3 (R=La, Pr; A=Sr, Ca) superlattices
Ferromagnetic perovskites are the classical
choice for epitaxial metal-ferroelectric-metal
heterostructures and have potential for being
employed in oxide tunnel magnetoresistance
junction devices. La0.7Sr0.3MnO3 (LSMO) and
SrRuO3 (SRO) have bulk ferromagnetic Curie
temperatures of 370 K and 160 K, respectively.
In LSMO / SRO superlattices (SLs) made by
pulsed laser deposition on SrTiO3 (100) (STO)
substrates we observed a strong antiferromagnetic
(AF) interlayer coupling [1, 2]. Figure
1 (a) is a Z-contrast STEM micrograph of a
LSMO / SRO SL with 2.4 nm thick LSMO layers
and 4.8 nm thick SRO layers, taken with
our Titan 80-300 microscope. For this SL at
low temperatures (< 62 K), the AF interlayer
coupling resulted in peculiar hysteresis loops
and giant exchange bias, as shown in the upper
part of Fig. 1(b) and its inset. The intriguing
feature of the hysteresis is the inversion
of the central part of the loop at 10 K. Starting
at high positive fields, first the LSMO layers
reverse their magnetization, but at positive
fields, followed by the SRO layers at negative
fields. At 100 K (lower panel of Fig. 1(b))
the switching of the magnetization proceeds
differently: the magnetically hard SRO layers
reverse first at about ±1.6 T, followed by
a switching of the overall ferrimagnetic SL
magnetization in low fields and a last switching
of the SRO to a mainly parallel orientation
at about ±2.5 T. LSMO and SRO epitaxial
films grown on STO(100) show significant
changes of their physical properties when their
thickness is below few unit cells. LSMO films
thinner than four unit cells are insulating and
show no ferromagnetic ordering. SRO films
stay metallic down to one unit cell, but be-
40
I. Vrejoiu, E. Pippel, and D. Hesse
in cooperation with
M. Ziese
Universität Leipzig, Leipzig, Germany
Fig. 1: (a) Z-contrast STEM micrograph of the
LSMO / SRO SL. (b) Full (black) and minor (red
and blue) hysteresis loops at 10 K and 100 K. The
arrows indicate the sweep direction for the applied
magnetic field. The relative layers magnetization
orientation is shown in the diagrams with a SL unit
with a LSMO (L) and a SRO (S) layer. The insets
show zooms of the central sections of the loops.
come also non-ferromagnetic below three unit
cells. However, our LSMO / SRO SL with
nominally two unit cell thick individual layers
has large Curie temperature of about 290 K

Selected Results
Fig. 2: (a) Cross section Z-contrast STEM micrograph
of a LSMO / SRO SL with 2 unit cells LSMO
and 2 unit cells SRO layers. (b) Magnetic moment
vs. temperature of the same SL, measured with the
field applied parallel to the surface.
and exhibits AF interlayer coupling at temperatures
below ≈120 K, where probably the two
unit cell thick SRO layers also order ferromagnetically
(Fig. 2). This demonstrates that important
physical interactions take place across
LSMO / SRO interfaces.
Given the AF interlayer coupling between
LSMO and SRO, which was explained theoretically
to be mediated by Mn-O-Ru interfacial
bond [1], we extended the study
to the magnetic interlayer coupling between
another manganite, Pr0.7Ca0.3MnO3 (PCMO),
and SRO. Our PCMO films undergo a single
magnetic transition to an insulating ferromagnetic
or canted AF state below TC ≈ 110 K,
lower than the transition temperature of the
SRO layers. The magnetic interlayer coupling
in PCMO / SRO SLs turned out to be also AF
in low magnetic fields (≤ 1 T), as shown in
Fig. 3 [3]. At 10 K, the hysteresis curve exhibits
inverted central loops (Fig. 3(b)), similar
to the LSMO / SRO SL (Fig. 1(b)). However,
the strength of the interlayer coupling depends
on the thickness of the PCMO layers. Both
PCMO and SRO have orthorhombic structures
Fig. 3: (a) Field cooled magnetic moment vs. temperature
curves of a PCMO / SRO SL with 1.6 nm
thick PCMO and 4.4 nm thick orthorhombic SRO
layers (field applied parallel to the surface). (b) Full
hysteresis loop of the same PCMO / SRO SL, measured
at 10 K.
in bulk. HRTEM and STEM investigations of
these SLs revealed structural changes undergone
by the SRO layers [4]. The structure of
the 4 nm thick SRO layers changed from orthorhombic
to tetragonal when the thickness
of the PCMO layers increased from 1.6 nm to
3.8 nm.
The fact that the antiferromagnetic interlayer
exchange coupling is stronger for the
SLs with orthorhombic SRO is probably due
the Mn and Ru spins at the PCMO / SRO interfaces
being more collinear in case of orthorhombic
SRO than tetragonal SRO symmetry.
References
[1] M. Ziese, I. Vrejoiu, E. Pippel, P. Esquinazi,
D. Hesse, C. Etz, A. Ernst, I. Maznichenko,
W. Hergert, and I. Mertig, Phys. Rev. Lett 104,
167203 (2010)
[2] M. Ziese, I. Vrejoiu, and D. Hesse, Appl. Phys.
Lett. 97, 052504 (2010)
[3] M. Ziese, I. Vrejoiu, E. Pippel, E. Nikulina, and
D. Hesse, Appl. Phys. Lett. 98, 132504 (2011)
[4] M. Ziese, I. Vrejoiu, E. Pippel, A. Hähnel,
E. Nikulina, and D. Hesse, J. Phys. D: Appl. Phys.
44, 345001 (2011).
41

Selected Results
On the formation process of Si nanowires by metal-assisted etching
Metal-assisted chemical etching is a relatively
new top-down approach allowing the
controlled and precise fabrication of Si and
Si/Ge superlattice nanowires (NWs) [1]. It is a
simple method with the ability to tailor diverse
NW parameters like the diameter, length, density,
orientation, doping level, doping type, and
morphology. In a typical metal-assisted chemical
etching procedure, a Si substrate is covered
by a noble metal hole-mask and etched
in a solution containing HF and an oxidant
(typically H2O2). In general the function of
the metal is to catalyze the reduction of H2O2
which delivers the electronic holes, necessary
for the oxidation and subsequent dissolution of
the Si oxide by HF. However, the details of the
etching process are still not well understood.
Therefore we have developed and tested a
model to describe the metal-induced etching
process applied for continuous metal films using
a wide variety of methods (scanning and
transmission electron microscopy (SEM and
TEM), energy dispersive x-ray spectroscopy,
electron energy loss spectroscopy, photoluminescence,
positron annihilation spectroscopy,
secondary ion mass spectroscopy, scanning
spreading resistance microscopy). These results
allow a deeper understanding and better
experimental control of the fabrication of NWs
using this top-down approach.
The metal-induced etching process is
schematically shown in Fig.1. Firstly, a layer
of porous Si (dark grey) is formed at the
lithographic openings, as shown in Fig.1(a).
Secondly, this porous layer expands until it extends
beneath the whole metal film, as shown
in Fig.1(b). Thirdly, the porous film under the
metal starts to be etched off. Consequently
the metal film moves into the substrate (see
Fig.1(c)).
The resulting structure is an array of porous
SiNWs standing on a substrate whose upper
layer is also porous, which is shown in the
42
N. Geyer, A. Tonkikh, and P. Werner
Fig. 1: Formation of porous SiNWs in three stages:
(a) Formation of porous Si at the lithographic openings
in the metal film, (b) expansion of the porous
layer beneath the whole metal layer and (c) caving
in of the metal film in the Si substrate and formation
of NWs.
SEM image in Fig.2. Experiments have shown
that the thickness of the porous layer decreases
for low doping levels. For doping levels below
NA/D < 10 18 cm −3 the NWs are single crystalline
and only covered by a thin (< 30 nm)
porous layer. For highly doped Si substrates
the thickness of the porous layers amounts to
several hundred nm.
Fig. 2: SEM image of typically metal-assisted
etched porous SiNWs using a high doped Si substrate.
Furthermore a porous layer beneath the
SiNWs is visible.

Selected Results
Our model of the etching process is based
on two necessary conditions: (i) a source of
electronic holes is indispensable for the dissolution
of Si and (ii) a direct contact with the
electrolyte (HF, H2O2) is necessary for etching
off the oxidized Si surface. The dissolution
mechanism can be described by the following
equation (n = 2: formation of porous Si, n = 4:
electropolishing [3]):
Si + 6HF + nh + → H2SiF6 + nH + 4 − n
+
2 H2 (1)
Our hypothesis for the mass-transport at the
Si/metal interface region is the following: the
etching process forms a thin layer for the exchange
of reactants and byproducts of the reaction.
The porous layer observed under the
metal film may serve as such a diffusion channel.
This was confirmed by a variety of different
etching scenarios especially for low doped
substrates. However, this porous layer, which
allows the mass transport, is at the same time
a strong obstacle for the charge transport since
porous Si is electrically strongly isolating [4].
Experiments where the metal catalyst was spacially
separated from the etching site showed
an electrochemical dissolution and a redeposition
of the metal on the Si surface. Herewith a
metal redox couple of a solid elementary phase
and mobile ions are responsible for the charge
diffusion through the electrolyte. In the case of
Ag the reaction is the following:
Ag + ⇋ Ag + h +
(2)
Holes are generated at the surface of the metalfilm
through the reduction of H2O2 which
leads to a formation of Ag + -ions. These ions
diffuse through the porous layer and are deposited
on the sidewalls of the Si as elementary
Ag particles. The holes generated in this
reduction are absorbed in the Si oxidation process
according to Eq.(2). At the redeposited
Ag particles, H2O2 reduction is catalyzed just
like on the original Ag film such that the Ag
particles can be mobilized again. This mechanism
of charge transfer via Eq.(2) is then
cyclically repeated in the further formation of
porous Si.
After the porous Si is formed the metal
layer has only small point-like contacts with
the remaining porous Si skeleton, as shown
in Fig. 3(a) and the corresponding scheme in
Fig. 3(b). At these contact points there is a
direct contact to the electrolyte as well as an
abundant supply of holes from the H2O2 reduction
at the surface of the metal film. Therefore
an etching of the remaining Si occurs preferentially
at the contact of Ag and Si (see Fig. 3(c))
which leads to a further movement of the Ag
layer into the Si substrate – the SiNWs are
formed.
Fig. 3: (a) Detailed TEM-image of the contact
between metal and porous Si, (b) scheme of the
metal/porous Si contact and (c) a detailed view of
the contact points.
References
[1] N. Geyer, Z. Huang, F. Fuhrmann, S. Grimm,
M. Reiche, T.-K. Nguyen-Duc, J. de Boor,
H. S. Leipner, P. Werner, and U. Gösele, Nano
Lett. 9, 3106 (2009)
[2] Z. Huang, N. Geyer, J. de Boor, P. Werner, and
U. Gösele, Adv. Mater. 23, 285 (2011)
[3] C. Chartier, S. Bastide, C. Levy-Clement, Electrochimica
Acta 53, 5509 (2008)
[4] V. Lehmann and U. Gösele, Appl. Phys. Lett. 58,
856 (1991)
43

Nanostripes of CO molecules on Cu(001)
A. Ernst, H. L. Meyerheim, R. Thamankar, S. Ostanin, E. Soyka, and I. Mertig
in cooperation with
I. Maznichenko
Martin-Luther-Universität Halle-Wittenberg, Halle, Germany
The preparation and the characterization of
nanostructures represents an important theme
in solid state physics. This is because the
physical and chemical properties of nanostructures
substantially differ from those of macroscopic
bulk systems. From the structural point
of view the most important characteristic of a
nanostructure is that atoms experience a significantly
lower coordination number, i.e. the
number of atoms surrounding a given atom is
reduced. Despite their technological and fundamental
importance, the preparation of nanosized
materials is far from straightforward.
In this study we demonstrate the formation
of a nanopatterned structure by selfassembling
of CO molecules on a Cu(001) surface.
CO on Cu(001) represents an archetype
system in surface physics, which has been a
matter of investigations since the 60’s of the
last century. It is well known that CO adsorbs
with the C atom on top of the Cu atoms with
the C-O bond oriented normal to the Cu surface.
At a coverage of θ=1/2 of a monolayer
(ML) CO is located on every other Cu atom, in
this way forming a checkerboard-like pattern,
which is referred to as the √ 2 × √ 2 superstructure.
Although it has been argued that by increasing
the density of adsorbed CO molecules
more densely packed structures may form, detailed
investigations of their atomic geometry
have not been carried out so far.
The most densely packed structure was first
described by Tracy [1] and later identified as
a c(7 √ 2 × √ 2) superstructure. Analysis of
low energy electron diffraction (LEED) patterns
led to the suggestion that the dense structure
is composed of regions of regularly arranged
CO molecules ( √ 2 × √ 2) separated by
denser regions, which are referred to as ”hard”
44
Selected Results
domain walls (DW) [2], but no conclusive picture
has been provided so far.
Fig. 1: 4×4 nm 2 STM image of the dense CO
molecular nanostructure on Cu(001). Individual
dots are related to single CO molecules. Dark and
bright regions correspond to ( √ 2× √ 2) domains and
domain walls, respectively. The two structure motives
are highlighted by the square and the zig-zagpattern,
respectively.
To elucidate the atomic geometry of the
densely packed CO structure on Cu(001) we
have carried out an experimental and theoretical
study which goes far beyond current
knowledge [3]. The experiments were
carried out in an ultrahigh-vacuum system
equipped with a variable temperature scanning
tunnelling microscope (STM). CO molecules
were deposited on the Cu(001) surface at low
(30 Kelvin) temperature, which is required to
form the dense adsorbate phase.
Figure 1 shows a topographic 4×4 nm 2 STM
image, in which the molecules are resolved

Selected Results
as individual dots. Most remarkably, besides
(dark) regions in which molecules are arranged
in a quadratic pattern (e.g. see white square)
there is a regular array of bright lines in which
the molecules form a zig-zag pattern running
parallel to each other. The lines are separated
by about 1.2 nm. The nanopatterning of the
CO-molecular structure is related to the formation
of the c(7 √ 2× √ 2) superstructure, in
which on average θ=4/7 of all the Cu-atomic
sites are occupied, i.e. in this structure the
atomic packing density is only slightly higher
than in the case of the simple ( √ 2× √ 2) phase,
which still exists in the region between the
lines.
Fig. 2: Calculated normalized charge density contour
plot of CO/Cu(001) in top (a) and side view
(b). Distances are given in Ångstrom units.
In combination with the STM experiments,
ab initio calculations were carried out in which
the vertical and lateral positions of the CO
molecules as well as the upper two copper layers
were allowed to relax. The relaxed geometric
structure in the vicinity of a DW is sketched
in Fig. 2, which shows the charge density contour
plot in top (a) and side view (b).
As discussed in detail in Ref. [3], we find
that the molecular arrangement as seen in the
STM is characterized by a more regular in-
termolecular spacing as compared to the idealized
structure [1,2]. In the latter the spacing
between the two molecular rows of atoms
forming the DW should be only one half of the
spacing between the rows of molecules within
the ( √ 2 × √ 2) domains. This relaxation is
because the molecules are tilted. Tilting is
most pronounced for the (symmetry-related)
molecules which are labelled as 1 and 4’ forming
the DW (see Fig. 2(a)). The angle between
the Cu–C bond and the surface plane is equal
to 77 ◦ , while the angle between the Cu–C and
the C–O bond equals to 175 ◦ . This configuration
involves an adsorption site for the DW
forming CO molecules, which is not exactly on
top of a Cu atom. The origin of this effect is
electrostatic interaction and symmetry breaking
at the domain boundaries. Tilting is related
to the increased brightness of the molecules
forming the DW as observed in the STM images.
Therefore, the increased brightness is not
of topographic but of electronic origin. The apparent
maximum corrugation between bright
and dark regions is equal to 0.03 nm [3].
In summary, we have carried out an experimental
and theoretical analysis of the
CO/Cu(001)-c(7 √ 2× √ 2) superstructure. We
find that CO molecules form self assembled
nanostripes. The detailed analysis shows that
owing to intermolecular interactions structural
relaxations occur involving molecular tilting,
bending and non-terminal sites. Our analysis
solves the long standing problem of the
adsorption structure of the compressed phase
and is important for understanding the physical
properties of this fundamental adsorption
system.
References
[1] J. C. Tracy, J. Chem. Phys. 56, 2748 (1972)
[2] J. P. Biberian and M. A. van Hove, Surf. Sci. 118,
443 (1982)
[3] R. Thamankar, H. L. Meyerheim, A. Ernst, S. Ostanin,
I. V. Maznichenko, E. Soyka, I. Mertig, and
J. Kirschner, Phys. Rev. Lett. 106, 106101 (2011)
45

Electronic structure via potential functional approximations
A. Cangi and E. K. U. Gross
in cooperation with
Selected Results
D. Lee and K. Burke (University of California Irvine, Irvine, USA), P. Elliott (Hunter College
and the City University of New York, New York, USA)
In the original form of density functional
theory (DFT), suggested by Thomas and Fermi
(TF) and made formally exact by Hohenberg
and Kohn, the energy of a many-body quantum
system is minimized directly as a functional
of the density. Its modern incarnation
uses the Kohn-Sham (KS) scheme, which employs
the orbitals of a fictitious non-interacting
system, such that only a small fraction of the
total energy needs to be approximated. With
the goal to simulate ever larger molecular and
solid state systems, interest is rapidly reviving
in finding an orbital-free approach to DFT.
The major bottleneck in modern calculations is
the solution of the KS equations, which can be
avoided with a pure density functional for the
kinetic energy of non-interacting fermions, Ts.
Despite decades of effort, no generally applicable
approximation for Ts has been found.
We consider the potential as a more natural
variable to use in deriving approximations to
quantum systems. In exact potential functional
theory (PFT) we obtain the ground-state (gs)
energy from
Ev = min
Ψ
� 〈Ψ | ˆT + ˆVee + ˆV | Ψ〉 � , (1)
where ˆT is the kinetic energy operator, ˆVee the
inter-electronic repulsion, ˆV the one-body potential,
and Ψ are N-particle wavefunctions.
Defining
F[v] = 〈Ψv | ˆT + ˆVee | Ψv〉, (2)
with Ψv denoting the gs wavefunction of potential
v(r), the exact gs energy is given by
�
Ev = F[v] + d 3 r n[v](r) v(r) , (3)
n denoting the gs density. In practice, this re-
quires two separate approximations, F A [v] and
n A [v], yielding a direct approximation E A,dir
v .
46
In a recent letter [1] we go beyond those
results by considering explicit potential functional
approximations to interacting and noninteracting
systems of electrons. We show that
(i) the universal functional, F[v], is determined
entirely from knowledge of the density as a
functional of the potential, such that only one
approximation is required, namely n A [v], (ii)
the variational principle imposes a condition
relating energy and density approximations,
(iii) a simple condition guarantees satisfaction
of the variational principle, (iv) with an orbitalfree
approximation to the non-interacting density
as a functional of the potential, Ts is automatically
determined, i.e., there is no need for
a separate approximation, and (v) satisfaction
of the variational principle improves accuracy
of approximations.
We deduce an approximation to F from any
n A [v](r) by introducing a coupling constant in
the one-body potential, v λ (r) = (1 − λ) v0(r) +
λ v(r), where v0(r) is some reference potential.
Via the Hellmann-Feynman theorem (and for
the choice v0 = 0) we obtain
�
F[v] = d 3 r {¯n[v](r) − n[v](r)} v(r) , (4)
where ¯n[v](r) = � 1
0 dλ n[vλ ](r). This estab-
lishes that the universal functional is determined
solely by the knowledge of the density
as functional of the potential. Moreover, insertion
of n A (r) on the right defines an associated
approximate F cc [n A [v]], where cc denotes coupling
constant.
Furthermore, consider the variational prin-
ciple. In PFT, this yields [2]
E A,var
�
v = min
˜v
F A �
[˜v] + d 3 r n A �
[˜v](r) v(r) ,
(5)

Selected Results
with a possibly different value from E A,dir
v
for
a given pair of approximations {F A , n A }. We
also show that this minimization over trial po-
tentials ˜v can be avoided, such that F cc [n A [v]]
does yield E A,var
v , if, and only if,
χ A [v](r, r ′ ) = χ A [v](r ′ , r) , (6)
where χ A [v](r, r ′ ) = δn A [v](r)/δv(r ′ ). This
condition is satisfied by the exact response
function, but not necessarily by an approximation
n A [v]; furthermore, enforcing Eq. (6) on
n A [v] improves upon the accuracy.
Of much more practical use is the application
of these results to the non-interacting
electrons in a KS potential, mimicking interelectronic
interactions via the Hartree (v H) and
exchange-correlation (v XC) contribution:
vs(r) = v(r) + v H[n A
s [vs]](r) + v A
XC[n A
s [vs]](r) .
abs. error
KED
12
9
6
3
0
-0.25
-0.5
0 0.2 0.4 0.6 0.8 1
x
ex cc
sc cc
ex dir
sc dir
Fig. 1: Top panel: Exact (ex) KED of the couplingconstant
(cc) and the direct (dir) approach (black
and blue) with the corresponding semiclassical (sc)
approximations (red and green) for one particle in
v(x) = −5 sin 2 (πx), 0 < x < 1. Bottom panel:
Absolute errors.
Ref. [3] yields both locally and globally more
accurate results, and required no separate approximation
for the KED.
(7)
For a given EA , which determines vA , this
XC XC
equation can be easily solved by standard iteration
techniques, bypassing the need to solve
the KS equations via a given nA s [vs], where the
subscript S denotes single-particle quantities.
However, once self-consistency is achieved,
we need Ts to extract the total energy of the interacting
electronic system. All our derivations
apply equally to the non-interacting problem,
so we deduce:
�
Ts[v] = d 3 r {¯ns[v](r) − ns[v](r)} v(r) , (8)
which is the analog of Eq. (4) for noninteracting
electrons in the external potential
v(r) (which is called vs(r), when it is the KS
potential of some interacting system). This
defines a kinetic energy approximation determined
solely by the density approximation,
T cc
s [nAs
[v]]. This result eliminates the need
for constructing approximations to the noninteracting
kinetic energy, Ts.
To illustrate the power of these results, we
consider a simple example of non-interacting,
spinless fermions in a one-dimensional box
with potential v(x). In Fig. 1 we plot exact and
approximate kinetic energy densities (KED)
demonstrating that our coupling-constant approach
from Eq. (8) evaluated on nA Potential functional approximations to the
density, n
s [v] from
A
s [v], are presently being developed
via a systematic asymptotic expansion in terms
of the potential, which has already been found
in simple cases [3, 4]. The leading terms
are local approximations of the TF type, and
the leading corrections, which are relatively
simple, nonlocal functionals of the potential,
greatly improve over the accuracy of local approximations
in a systematic and understandable
way. However, a practical realization of
the presented approach awaits general-purpose
approximations to nA s [v](r) for an arbitrary
three-dimensional case. We have shown here
that it no longer awaits the corresponding kinetic
energy approximations.
References
[1] A. Cangi, D. Lee, P. Elliott, K. Burke, and E. K.
U. Gross, Phys. Rev. Lett. 106, 236404 (2011).
[2] E. K. U. Gross and C. R. Proetto, J. Chem. Theory
Comput. 5, 844 (2009).
[3] P. Elliott, D. Lee, A. Cangi, and K. Burke, Phys.
Rev. Lett. 100, 256406 (2008).
[4] A. Cangi, D. Lee, P. Elliott, and K. Burke, Phys.
Rev. B 81, 235128 (2010).
47

Selected Results
Discontinuities of the exchange-correlation kernel and charge-transfer
excitations in time-dependent density functional theory
Density functional theory (DFT) owes its
great success to the fact that the highly intricate
many-body wave function is replaced by
the much simpler electronic density. In addition,
the density is calculated from a system of
non-interacting electrons known as the Kohn-
Sham (KS) system. The effective KS potential
is composed of the external, the Hartree
and the so-called exchange-correlation (XC)
potential vxc, where the latter is given by the
functional derivative of the XC energy Exc with
respect to the density, and incorporates all the
effects of the Coulomb interaction beyond the
Hartree level. The difficulties in using DFT
lies in finding good approximations to Exc.
Many works have therefore been devoted to
study its exact properties. One of the most intriguing
features is the existence of derivative
discontinuities at integral particle numbers [1],
a property which turns out to have several important
physical implications.
It is not hard to see that a derivative discontinuity
in Exc gives rise to a singularity in
vxc in the form of a jump by a constant ∆xc,
i.e., v + xc (r) = v−xc (r) + ∆xc, where ± refers to
N → N ±
0 , and N0 is an integer. A classic example
where the jump in vxc becomes important
is in the dissociation of closed-shell molecules
composed of open-shell atoms. In order to get
the correct dissociation limit a step in vxc has
to develop over the atom with the lower ionization
energy (a similar situation but with closedshell
fragments is depicted in Fig. 1).
With the advent of time-dependent DFT
(TDDFT) the variation of vxc with respect to
the density, i.e., the XC kernel fxc(r, r ′ , ω),
has become another central quantity of interest.
The reason is the possibility of extracting
excitation energies from the linear density response
function, which in TDDFT can be expressed
in terms of the KS response function
48
M. Hellgren and E. K. U. Gross
χs, the Coulomb interaction v, and fxc
χ(ω) = χs(ω) + χs(ω)[v + fxc(ω)]χ(ω). (1)
This equation represents an enormous simplification
to the problem of calculating neutral
excitation energies [2]. Again, however, the
difficulty lies in finding approximations to fxc.
Fig. 1: Left: fxc and vxc of a dissociating He-Be 2+
system. Right: Discontinuity of the Be 2+ atom.
In this work we have evaluated the discontinuities
of fxc in order to increase the understanding
of its exact behavior [3]. The discontinuities
of fxc turned out to be of a more complex
nature than those of vxc, where the general
structure is an r -and ω-dependent function
gxc(r, ω), which may diverge. A novel
idea to obtain an exact expression for the discontinuity
is to study the limiting behavior of
Exc as a function of particle number N around
an integer N0, making explicit the local nature
of the KS system described by vxc compared to
the actual nonlocal density dependence in Exc.
The constant jump in vxc can then formally be
written as
∆xc = ∂Exc
∂N
�
�
�
�
� +
�
−
dr v − xc (r) f + (r), (2)
where f (r) = ∂n(r)/∂N is the Fukui function.
The same idea can then be used for the static

Selected Results
XC kernel and we find an expression for gxc
�
�
δ ∂Exc �
dr χ(r1, r)gxc(r) =
�
�
δw(r1) ∂N �
+
�
− dr v + xc (r)δ f + (r)
δw(r1)
�
−
drdr ′ χ(r1, r) f − xc (r, r′ ) f + (r ′ ). (3)
After performing a common denominator approximation
to the response functions it is easy
to see that the second term exhibits a diverging
behavior gxc(r) ∝ e 2( √ I− √ As)r which depends
on the difference between the ionization
energy I and the KS affinity As. This divergency
can be seen in fxc of the dissociating
system in Fig. 1 where the calculations have
been made in the exact-exchange approximation,
which is known to have a discontinuity.
The right panel of Fig. 1 displays gxc, calculated
in the same approximation but defined
on an ensemble which allows for fractional
charges. A striking similarity can be seen and
we can conclude that the peaked structure in
the XC kernel of a dissociating system is just
the discontinuity.
A diverging behavior of the kernel is exactly
what is needed in order to describe chargetransfer
(CT) excitations as has been discussed
in the literature for more than a decade. The
reason is that Eq. (1) involves only matrix
elements of fxc between so-called excitation
functions, i.e., products of occupied and unoccupied
KS orbitals. As the distance between
the fragments increases these products vanish
exponentially and thus there is no correction
to the KS eigenvalue differences unless the
kernel diverges. The formulation of TDDFT
for fractional charges has to allow the particle
number to change in time and we have
therefore proposed an ensemble of the form
ˆρ(t) = � k αk(t)|Ψk(t)〉〈Ψk(t)|, where Ψk(t) is
the k-particle many-body state at time t and
αk(t) are given TD probabilities. A Runge-
Gross theorem can be proved also in this case
allowing for an analysis of the same kind as in
the static case. The function gxc acquires an
ω-dependence and Fig. 2 illustrates the difference
compared to the static case showing
mainly an increase of the exponential growth.
This increase is, however, crucial for the description
of CT excitations, as seen in Fig. 3,
where AEXX uses fx(ω = 0) and TDEXX uses
fx(ωKS).
0
-5
-10
-15
-20
10 20 30
10 20 30
R=12
R=14
R=16
R=18
R=20
0
-500
-1000
Fig. 2: vxc and fxc at ω = 0 and ωKS of a dissociating
He-Be system.
0.4
0.3
0.2
0.1
10 15 20 25 30
Fig. 3: CT excitation energies of the system in Fig.
2 in different approximations.
In conclusion we have determined the discontinuities
of the XC kernel and shown that
they are a key feature in describing CT excitations.
This somewhat unphysical feature of
the KS quantities vxc and fxc reflects the fact
that we are dealing with electrons far from a
non-interacting description. Almost all existing
approximate functionals miss the derivative
discontinuity and therefore the construction
of such approximations remains as one of
the biggest challenges in DFT and TDDFT.
References
[1] J. P. Perdew et al., PRL 49, 1691 (1982)
[2] E. K. U. Gross et al., PRL 55, 2850 (1985)
[3] M. Hellgren and E. K. U. Gross, arXiv:1108.3100
(2011)
49

Selected Results
Interface electronic complexes and Landau damping of magnons in
ultra-thin magnets
The lifetime of excited magnetic states is
one of the key parameters in the design of
spintronic devices. At frequencies larger than
Larmor precession in the anisotropy fields,
the main attenuation mechanism is of the
Landau type [1], where the precessing magnetic
moments excite spin-flip single-electron
transitions (Stoner pairs). We resort to the
parameter-free linear response time-dependent
density functional theory in order to make
quantitative predictions regarding the nature
of Landau-damped spin dynamics in ultrathin
films.
Muniz and Mills [1] discussed the consequences
of the reduced out-of-plane periodicity
of magnetic films, concluding that the Landau
attenuation of the spin waves in the films
should be more severe than in the corresponding
bulk materials. Another aspect of dimensionality
arises when considering films grown
on nonmagnetic substrates. In this case the
two-dimensional periodicity of the system coexists
with its infinite extent in the third dimension.
As a consequence, the number of
the electron states of the system corresponding
to a given in-plane wave vector �k� increases
infinitely, forming a continuum. Muniz and
Mills pointed to the Stoner transitions involving
the electronic states of the substrate as an
important contribution to the Landau damping.
Recently, we presented an alternative picture
of the magnetic Landau damping in nanostructures
[2] and provided basic means for its
engineering. We show that the simple dimensionality
arguments are not sufficient to reflect
the complexity of the substrate’s impact on the
spin-wave damping.
In Fig. 1 we present the magnon spectra
for the two Fe films considered. We compare
the supported monolayers with their freestanding
counterparts. We note, first, that for
the free-standing film the attenuation of the
50
P. Buczek, A. Ernst, and L. M. Sandratskii
ω0(q)
ω0(q)
¯Γ
¯Γ
¯H N¯ Γ¯
Γ¯ ¯H N¯
Γ¯
¯X M¯ Γ¯
Γ¯ ¯X M¯
Γ¯
Fig. 1: Magnon spectra in iron films. Thick lines
denote the dispersion relation, ω0(�q), and the width
of the shaded area corresponds to the full width
at half maximum on the energy axis. The Stoner
spectrum contributing to the damping of marked
magnons (•) is analyzed in Fig. 2.
spin waves is weak. This behavior is in a
drastic contrast to the case of bulk bcc Fe
where both experiment and theory [3] show
that only small-momentum spin waves are well
defined. Second, the presence of the substrate
leads to a modification of the magnon dispersion
and increases the Landau damping. The
latter trend is consistent with the conclusions
of previous work [1]. However, a remarkable
difference between the influence of substrate
in Fe/Cu(100) and Fe/W(110) systems can be
seen.
In Fe/Cu(100), the impact of the substrate
is moderate and the spin waves are well defined
in the whole Brillouin zone whereas in
the case of Fe/W(110) attenuation increases
severely. The strongly damped dynamics at the
zone boundary in Fe/W(110) system has been
observed experimentally [4]. We emphasize,
however, that even for Fe/W(110) the region
in the Brillouin zone featuring the spin wave
disappearance effect is small compared to the
bulk case.
In order to assess the contributions of dif-

Selected Results
ferent electronic states to the damping, we introduce
the concept of Landau map, cf. Fig.
2. We focus on a particular magnon with momentum
�q0 (indicated in Fig. 1) and compute
the �k-resolved spectral density of Stoner transitions
with momentum �q0 and energy ω0(�q0).
In the case of the free-standing film the Stoner
transitions contributing to the Landau damping
are strongly localized in momentum space
and form a Landau hot spot along ¯Γ ¯N direction
in the Brillouin zone. It can be traced
back to the electronic structure of the free film.
In the energy interval of interest there are occupied
spin-up states of a single s-type band
and empty spin-down states of the spin-down
d-type bands.
If the continuum of the substrate bulk-like
states were the decisive factor in the strong
Landau damping of the supported monolayer,
the corresponding Landau map of Fe/W(110)
would show hardly any sharp features. Instead,
the Stoner transitions for the energy associated
with the magnon would be available for
almost any �k� resulting in a relatively uniform
filling of the map. Surprisingly, the damping
of Fe/W(110) is still dominated by hot-spots
(cf. Fig. 2(b)). The hot spots are responsible
for 70% of the damping. The analysis of these
features shows that they are formed by transition
between so called interface electron complexes,
i.e. electronic states resulting from the
hybridization of the states of the Fe film and
the surface states of the W(110) [5]. The region
marked with E originates from electron
states in the film hybridizing strongly with the
continuum of bulk states in both spin channels.
Such Stoner pairs are of minor importance.
In contrast to the Fe/W(110) case, the
electronic structure of the Fe/Cu(100) differs
weakly from its free-standing counterpart. Additionally,
Cu(100) does not feature surface
states crossing the Fermi level. As a result,
the magnon spectrum is weakly affected by the
substrate, cf. Fig. 1.
We conclude that the contribution of the
continuum of substrate states to the Landau
damping is relatively weak. As a result, the
magnons in ultra-thin films can live longer
ky
a) Fe(110)
ky
b) Fe/W(110)
q 0 = (0, 0.375)2π/aW
ω0(q 0) = 123 meV
¯Γ
q 0 = (0, 0.375)2π/aW
ω0(q 0) = 96 meV
E
C
¯H
kx
A
B
Fig. 2: Intensity of Stoner transitions with momentum
�q0 and energy ω0 in the Fe layer resolved for
different final �k-vectors in the first Brillouin zone.
The Stoner states cause the damping of magnons
indicated in Fig. 1.
than their bulk counterparts. On the other
hand, the surface states of the substrate can
give rise to electronic complexes strongly localized
at the film-substrate interface leading
to a drastic reduction of the lifetime.
References
[1] R. B. Muniz and D. L. Mills, Phys. Rev. B 66,
174417 (2002).
[2] P. Buczek, A. Ernst, and L. M. Sandratskii, Phys.
Rev. Lett. 106, 157204 (2011).
[3] S. Y. Savrasov, Phys. Rev. Lett. 81, 2570 (1998).
[4] J. Prokop et al., Phys. Rev. Lett. 102, 177206
(2009).
[5] R. H. Gaylord, K. H. Jeong, and S. D. Kevan, Phys.
Rev. Lett. 62, 2036 (1989).
D
kx
¯N
Intensity [a.u.]
Intensity [a.u.]
0.75
0.50
0.25
0
0.15
0.10
0.05
0
51

Selected Results
Bootstrap approximation for the exchange-correlation kernel of
time-dependent density functional theory
S. Sharma, J. K. Dewhurst, A. Sanna, and E. K. U. Gross
The ab-initio calculation of optical absorption
spectra of nano-structures and solids is
a formidable task. The current state-of-theart
is based on many-body perturbation theory:
one solves the Bethe-Salpeter equation (BSE)
using the one-body Green’s function obtained
from the GW approximation. Resonances, corresponding
to bound electron-hole pairs called
excitons, which have energies inside the gap,
can then appear in the spectrum. This procedure
is a well-established method for yielding
macroscopic dielectric tensors which are
generally in good agreement with experiment.
Unfortunately, solving the BSE involves diagonalizing
a large matrix making this method
computationally very expensive.
Time-dependent density functional theory
(TDDFT) [1], which extends density functional
theory into the time domain, is another
method able to determine neutral excitations of
a system. Although formally exact, the predictions
of TDDFT are only as good as the approximation
of the exchange-correlation (xc)
kernel: fxc(r, r ′ , t − t ′ ) ≡ δvxc(r, t)/δρ(r ′ , t ′ ),
where vxc is the TD exchange-correlation potential
and ρ is the TD density. There are several
such approximate kernels in existence, the
earliest of which is the adiabatic local density
approximation (ALDA) [2]. However in the
dielectric function calculated using ALDA the
physics of the bound electron-hole pair is totally
missing. There have been previous attempts
to solve this problem, and there exist
kernels which correctly reproduce the peaks in
the optical spectrum associated with bound excitons.
The nano-quanta kernel [3], derived
from the four-point Bethe-Salpeter kernel, is
very accurate but has the drawback of being
nearly as computationally demanding as solving
the BSE itself. The long-range correction
(LRC) kernel has a particularly simple form,
fxc = −α/q 2 , which limits its computational
52
cost. This kernel produces the desired excitonic
peak, but depends on the choice of the
parameter α, which turns out to be strongly
material-dependent, thereby limiting the predictiveness
of this approximation. In our latest
work [4] we propose a new parameter-free approximation
for fxc, and demonstrate that this
kernel is nearly as accurate as BSE with a computational
cost of ALDA.
The exact relationship between the dielectric
function ε and the kernel fxc for a periodic
solid can be written as
ε −1 (q, ω) = 1 +
v(q)χ0(q, ω)
1 − � v(q) + fxc(q, ω) � , (1)
χ0(q, ω)
where v is the bare Coulomb potential, χ is
the full response function, and χ0 is the response
function of the non-interacting Kohn-
Sham system. All these quantities are matrices
in the basis of reciprocal lattice vectors G. The
bootstrap kernel is a frequency-independent
approximation given by
fxc(q, ω) = ε−1 (q, ω = 0)
, (2)
χ0(q, ω = 0)
where ε −1 (q, ω = 0) is determined selfconsistently
with Eq. (1). We note that although
Eq. (1) is exact, it is useful only when
either fxc or ε is given; if neither are available
then obviously it cannot be used as a generating
equation for both quantities. With the addition
of the approximation given by Eq. (2)
however, both fxc and ε can be determined
from knowledge of χ0 exclusively. The advantages
of this form for the kernel is that 1. it
has the correct 1/q 2 behavior; 2. as ε improves
from cycle to cycle so does fxc; 3. the computation
cost is minimal; and 4., most importantly,
no system-dependent external parameter
is required. Using the method the optical
spectra for various extended systems have

Selected Results
been calculated using the Elk code [5].
ε 2 (ω)
30
20
10
0
45
30
15
0
30
20
10
0
1 2 3 4 5 6
E 1
E 2
Ge
Si
3 4 5 6
GaAs
2 3 4 5
Energy(eV)
20
15
10
5
0
6
3
6 9 12 15 18
Diamond
9 AlN
0
6 9 12 15
RPA
20 SiC
Expt.1
Expt.2
10
TDDFT
0
4 6 8 10 12 14
Energy(eV)
Fig. 1: Imaginary part of the dielectric tensor (ε2)
as function of photon energy (in eV).
Presented in Fig. 1 are the results for some
small (Ge ∼ 0.67 eV) to medium (diamond
∼ 5.47 eV) bandgap semiconductors. For comparison,
experimental data as well as the RPA
spectra are also plotted. The experimental
data clearly show that all these materials have
weakly bound excitons leading to a small shifting
of the spectral weight to lower energies
compared to RPA. The results from TDDFT
with the new kernel exactly follow this trend
and are in excellent overall agreement with experiment.
ε 2 (ω)
15
10
5
0
15
10
5
0
20
15
10
5
0
12 15 18 21
Ar
LiF
12 13 14
2 3 4 5 6 7 8
15
NiO
10
5
0
12
12 15 18
12
21
Ne
RPA
Expt.
BSE
8
TD 4
14 16 18 20 22
Energy(eV)
8
4
TiO 2 -xy
TiO 2 -z
2 4 6 8 10
Energy(eV)
Fig. 2: Imaginary part of the dielectric tensor (ε2)
as function of photon energy (in eV).
A stringent test for any approximate xckernel
is in its ability to treat materials with
strongly bound excitons. In these cases a new
resonant peak appears in the bandgap itself and
represents the bound state of an electron-hole
pair. Perhaps the most studied test case for
this phenomenon is the ionic solid LiF. Other
excitonic materials which have also attracted
attention and are considered particularly difficult
to treat are the noble gas solids. Plotted
in the first column of Fig. 2 are the results for
three materials of this class: LiF, solid Ar and
Ne. What is immediately clear is that the bootstrap
procedure, which gave only a slight shift
of spectral weight for Ge, now gives rise to an
entirely new bound excitonic peak inside the
gap in all three cases. The location of the peak,
which corresponds to the excitonic binding energy,
is also very well reproduced for all these
materials.
The second column of Fig. 2 consists
of some special cases – NiO has an antiferromagnetic
ground state and provides the
bootstrap technique with a test of its validity
for magnetic materials. It is clear from Fig.
2 that the bootstrap method leads once again
to the correct excitonic binding energy. Results
for the anatase phase of TiO2 are also
presented in Fig. 2. TiO2 is a useful test
for the bootstrap method due to its non-cubic
unit cell, which leads to directional anisotropy
in the optical spectrum. As can be seen the
bootstrap method captures this anisotropy very
well. Even subtle features like the small shoulder
at ∼ 4 eV in the out-of-plane dielectric
function, which is missing in the in-plane case,
are well reproduced.
References
[1] E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52,
997 (1984).
[2] E. K. U. Gross, F. J. Dobson, and M. Petersilka,
Topics in Current Chemisty 181, 81 (1996) (and
references therein).
[3] F. Sottile, V. Olevano, and L. Reining, Phys. Rev.
Lett. 91, 056402 (2003).
[4] S. Sharma, J. K. Dewhurst, A. Sanna, and
E. K. U. Gross, Phys. Rev. Lett. (2011), accepted,
arXiv: 1107.0199
[5] http://elk.sourceforge.net/ (2004).
53

Selected Results
Electric field as a switching tool for magnetic states in atomic-scale
nanostructures
V. S. Stepanyuk and N. N. Negulyaev
in cooperation with
W. Hergert
Martin-Luther-Universität Halle-Wittenberg, Halle, Germany
Modern nanoscience and information technology
demand ever new solutions in order
to maintain their continued progress. The interest
in low-dimensional magnetic nanostructures
has been rekindled by the prospect of using
atomic-size magnets as information storage
units in spintronic applications. One of the
most promising candidates for the construction
of ultrahigh-density storage media are lowdimensional
magnetic nanostructures exhibiting
magnetic bi- or multistability. This property
is peculiar to magnets that have two or
more stable magnetic states characterized by
a relatively small energy difference between
them (of the order of tens of meV).
Switching a unit from one magnetic state
to another can be performed by means of
thermal activation, magnetic field, pressure or
light radiation. These techniques, however,
have an undesirable side effect: they act nonlocally.
Here we reveal a novel route of controlling
magnetism and switching between different
magnetic states in atomic-scale nanostructures
with bi- and multistability: we show
that an external electric field (EEF) can be
exploited for this purpose. Such a field can
be applied locally, e.g. by means of a scanning
tunneling microscope tip [1]. As an example,
we consider the behavior of compact
transition-metal dimers on a metal substrate in
an EEF. We first examine a system exhibiting
magnetic bi-stability, a Mn dimer on a nonmagnetic
Ag(001) substrate, and then generalize
our statements by extending the reasoning
onto the case of a multistable system, a Mn
dimer on a magnetic Ni(001) surface. Mn has
been selected, since it is a unique element in
the transition metal series: with a half-filled d-
54
Fig. 1: (a) A (001) surface is in an external electric
field, which is oriented normally to a surface.
We assume that E > 0, if E is directed downwards.
(b) Energy difference Eexc=EAFM-EFM between
the AFM and FM states of a Mn dimer on
Ag(001) as a function of intensity of electric field
E.
shell, it possesses the largest magnetic moment
of 5µB per free-standing atom in the 3d row.
Let us examine first a compact Mn dimer
oriented along the [010] crystallographic direction
of Ag(001) (Fig. 1(a)). The dimer
is characterized by a collinear spin alignment
with two magnetic states: ferromagnetic (FM)
and antiferromagnetic (AFM). In the absence
of an EEF, the FM state is more stable, and the
energy difference Eexc=EAFM−EFM=18 meV.
The magnetic moments of Mn atoms µ are
3.92µB and 3.87µB in the FM and the AFM
cases respectively. Figure 1(b) shows Eexc as
a function of intensity of an EEF E. A negative
EEF strengthens the FM coupling, while
a positive EEF, on the contrary, decreases the
magnitude of Eexc [2]. At a threshold value
E ≈ 0.4 V/Å a reversal of the stability occurs,
and for E > 0.4 V/Å the AFM dimer is the

Selected Results
ground state [2]. The effect of an EEF on the
magnetic moments µ is insignificant.
To understand the behavior of Eexc as a function
of E, we analyze the electronic properties
of the FM and AFM dimers. We find that the
electrons in the FM state are less localized near
the surface and reach further into the vacuum
than those in the AFM one [2]. Thus screening
of an EEF depends on the sign of the coupling
within the dimer, that leads to the modification
of Eexc as a function of E.
In the following, we extend our reasoning
on the multistable systems, considering a Mn
dimer on a magnetic Ni(001) surface. Three
stable magnetic states, shown in Fig. 2(a), exist
in the system in the absence of an EEF
[2]. (i) The ground state is the non-collinear
(NC) configuration with an angle 2α = 116 ◦
between the spins and magnetic moment µ =
3.61µB per Mn atom. (ii) The FM dimer with
µ = 3.68µB per Mn atom is 2 meV less stable
than the NC one. (iii) The ferrimagnetic
(FI) dimer with the angles γ = 4 ◦ and β =
2 ◦ , and magnetic moments µ1 = 3.60µB and
µ2 = 3.50µB for the left and the right atoms
respectively (Fig. 2(a)) is 28 meV less favorable
than the NC one. The black curve in
Fig. 2(b) shows the energy difference between
the NC and FM configurations of the Mn dimer
ENC − EFM on Ni(001) as a function of the
field strength E. For negative fields, the transition
from the NC to the FM ground state occurs
at E ≈ −0.2 V/Å. The physics behind this
phenomenon is identical to the case of the Mn
dimer on Ag(001). For positive fields, the NC
dimer is the ground-state solution. The energy
balance between the NC and the FI states is
modified as a function of E as well (red curve
in Fig. 2(b)). At any E < 1.0 V/Å the FI solution
remains the most unfavorable, while a
reversal of the stability of the FI and the FM
states takes place at E = 1.0 V/Å.
We observe one more intriguing phenomenon:
the angle between individual spins
in atomic-scale structures is rotated through
the application of an EEF. The change of the
spin orientation is essential for the NC state
(Fig. 2(a)): the angle 2α between Mn-spins
Fig. 2: (a) Energy differences (in meV) between
three stable magnetic configurations of a Mn dimer
on Ni(001) in the absence of an EEF: NC, FI and
FM (see the text). Red (blue) arrows schematically
illustrate the spin directions of Mn (Ni) atoms. (b)
Energy difference between three magnetic configurations
as a function of E.
changes from 78 ◦ at E = −1.0 V/Å to 128 ◦
at E = 1.0 V/Å. At E < 0, the electrons of
the outer shells of the Mn atoms within the NC
dimer are pushed towards the substrate, thus
the intensity of the Mn-Mn interaction, which
is AFM [2], decreases. The FM coupling between
Mn and Ni atoms starts to prevail, leading
to smaller values of 2α. At E > 0, the
strength of Mn-Mn interaction increases, leading
to larger values of 2α. The angle between
the spins in the FM and the FI dimers rotates
slightly [2].
In conclusion, we have revealed that an electric
field can be used for local control of magnetism
and realignment of individual spins in
low-dimensional magnetic nanostructures on
magnetic and non-magnetic metal surfaces.
Our work provides the promising theoretical
prediction that it is feasible with the current
technology to use an electric field as a switching
tool for the magnetic states of atomic structures
with magnetic bi- and multistability.
References
[1] H. Oka et al., Science 327, 843 (2010).
[2] N. N. Negulyaev et al., Phys. Rev. Lett. 106,
037202 (2011).
55

Selected Results
Density functional theory of phonon-driven superconductivity
The success of density functional theory
(DFT) for electronic structure calculations is
at the basis of modern theoretical condensed
matter physics. The original theorem of Hohenberg
and Kohn (HK) and the reproducibility
of the exact electronic density in a noninteracting
Kohn-Sham (KS) system both extend
to, in principle, any electronic phase,
including magnetism and superconductivity.
However the practical applicability of KS-DFT
depends on the availability of density functionals
for the relevant observables of the system.
As a matter of fact to derive density functionals
able to describe the features of symmetry
broken phases, in particular the order parameter
(OP) of that phase, turns out to be a task of
outstanding complexity.
A scheme to circumvent this problem is to
generalize the HK theorem to include the OP
as an additional density. The corresponding
KS system then reproduces both the electronic
and the additional density. In the case of superconductivity
the original formulation of a DFT
scheme (SCDFT) is due to Oliveira, Gross and
Kohn [1] where the additional density is the order
parameter of superconductivity χ(r, r ′ ) =
〈ψ↑(r)ψ↓(r ′ )〉. With a further development of
DFT to include the nuclear degrees of freedom
[2], in recent years an approximate exchange
correlation functionial Fxc for the KS
Bogoliubov-de-Gennes system has been derived
which features the electron-phonon (eph)
and the electron-electron (e-e) interaction
on the same footing [3]. An important prerequisite
for constructing such functional approximations
is the knowledge of exact properties at
finite temperature [4]. Ultimately the formalism
leads to a BCS-type gap equation
∆nk =Znk∆nk −
�
n ′ k ′
K nk
n ′ k ′
A. Linscheid, A. Sanna, and E. K. U. Gross
tanh � βE n ′ k ′
2
2En ′ k ′
�
∆n ′ k ′, (1)
where n and k, respectively, are the electronic
band index and the wave vector inside the Bril-
56
louin zone. β is the inverse temperature and
�
Enk = ξ2 nk + |∆nk| 2 are the excitation energies
of the KS system, defined in terms of
the gap function ∆nk and the KS eigenvalues
ξnk measured with respect to the Fermi energy.
The kernel, K, consists of two contributions
K = K e−ph + K e−e , representing the effects
of the e-ph and of the e-e interactions, respec-
tively. The gap function is related to� the OP in
.
the KS basis by χnk = ∆nk
2Enk tanh � β
2Enk
Compared to many-body perturbation theory,
SCDFT features two major achievements:
1) It is completely free of adjustable parameters.
Coulomb and phonon mediated interactions
are included without the need of introducing
a phenomenological µ ∗ . 2) All the
frequency summations are performed analytically
in the construction of Fxc. Retardation
effects can be exactly included but at the same
time the gap equation has still the form of a
static BCS equation. The formal simplicity of
eq. 1 then allows to account for the anisotropy
of real systems at a low computational cost.
Fig. 1: Superconducting gap of hole-doped
graphane (hydrogenated graphene).
At the Fermi energy (ξnk = 0) the form
of ∆nk is determined mostly by the attractive
phononic term K e−ph . Beyond the phononic
energy range the interaction becomes repulsive
due the direct Coulomb interaction between
electrons in K e−e . The system then maximizes
its condensation energy by including a sign
change in ∆nk. In accordance with Eq. 1, when
both the interaction and ∆nk change sign, then

Selected Results
the overall contribution becomes once again
attractive. This mechanism takes the name
Coulomb renormalization.
The typical behavior of ∆nk versus ξnk is
plotted in Fig. 1 for graphane (hydrogenated
graphene C2H2). We use a logarithmic scale to
enhance the behavior at the Fermi energy. This
system shows a characteristic two gap structure,
i.e. ∆nk at the Fermi energy shows two
distinctly different values corresponding to the
presence of two Fermi surfaces. A similar behaviour,
but with three distinct gap values at
the Fermi energy, is found for hydrogen under
pressure. We predict that this material has a
critical temperature of 242 K at 450 GPa [5].
The more anisotropic the Fermi surface and
the electron-phonon coupling are the more
structured becomes the gap function at the
Fermi energy. An example is CaC6 shown in
Fig. 2 where the superconducting gap closely
reflects the phononic anisotropy.
Fig. 2: Fermi surface and nk-resolved superconducting
gap in CaC6. The color scale indicates the
SCDFT gap (meV).
To go beyond this reciprocal space description,
we have recently implemented a transformation
of the superconducting OP χnk back
into real space.
This means to multiply the KS basis {ϕnk(r)}
of the initial expansion:
�
χ(R, s) = χnkϕnk(r)ϕ ∗ nk (r′ ) (2)
nk
where R = (r + r ′ )/2 and s = (r − r ′ ) are respectively
the center of mass and the relative
coordinate of the Cooper pair. We are thereby
able to connect the chemical bonding properties
with superconducting features in a very
graphic and compact way. As an example we
show χ(R, 0) of CaC6 and C2H2 in Fig. 3. The
Fig. 3: χ(R, 0) of CaC6 (top) and C2H2 (bottom)
electronic bonds giving the largest contribution
to superconductivity are clearly visible. In
graphane the large positive values come from
the sp 2 carbon bonds. In CaC6 the dominant
contribution arises from the π-states as well as
from d z 2 Ca orbitals and interlayer states.
References
[1] L. N. Oliveira, E. K. U. Gross, and W. Kohn,
Phys. Rev. Lett. 60, 2430 (1988)
[2] T. Kreibich and E. K. U. Gross, Phys. Rev. Lett.
86, 2984 (2001)
[3] M. Lüders et al., Phys. Rev. B 72, 024545 (2005);
M. A. L. Marques et al., Phys. Rev. B 72, 024546
(2005)
[4] S. Pittalis, C. Proetto, A. Floris, A. Sanna,
C. Bersier, K. Burke, and E. K. U. Gross, Phys.
Rev. Lett (2011), accepted, arXiv: 1008.0586
[5] P. Cudazzo, G. Profeta, A. Sanna, A. Floris,
A. Continenza, S. Massidda, and E. K. U. Gross,
Phys. Rev. Lett. 100, 257001 (2008); Phys. Rev.
B 81, 134505 (2010); Phys. Rev. B 81, 134506
(2010)
57

Calculation of the Berry curvature with the KKR method
M. Gradhand and I. Mertig
in cooperation with
D. V. Fedorov and P. Zahn
Martin-Luther-Universität Halle-Wittenberg, Halle, Germany
The Berry curvature, arising as a consequence
of the geometrical phase [1], became
a very important quantity for a proper description
of many physical phenomena. In particular,
the Berry curvature plays an important
role for the theoretical study of charge and spin
transport of electrons [2]. Well-known examples
are the anomalous Hall effect (AHE) [3]
and the spin Hall effect (SHE) [4].
Recently, we showed that the relativistic
Korringa-Kohn-Rostoker (KKR) method can
be used as a powerful tool for the description
of the skew scattering contribution to the
SHE [5, 6, 7, 8]. However, to describe the intrinsic
and side-jump contributions within the
semiclassical approach, one needs to calculate
the Berry curvature of the Bloch waves
Ψnk(r) = e ik·r unk(r).
The formula for (abelian) Berry curvature
and
F. Pientka
Freie Universität Berlin, Berlin, Germany
and
B.L. Györffy
University of Bristol, Bristol, United Kingdom
Ωn(k) = i〈∇kunk| × |∇kunk〉 (1)
requires the derivative with respect to the crystal
momentum k. Following the original idea
of M. Berry [1], one can rewrite the curvature
given by Eq. (1) as
�
Ωn(k) = i
m�n
〈unk|∇ ˆHk|umk〉 × 〈umk|∇ ˆHk|unk〉
[En(k) − Em(k)] 2
(2)
with the parameter-dependent Hamiltonian
ˆHk(r) = e −ik·r ˆH(r)e ik·r .
58
Selected Results
We employ this procedure to the solution
of the eigenvalue problem for the KKRmatrix
[9]. This leads to an expression similar
to Eq. (2) where the KKR matrix takes
the role of the parameter-dependent operator.
An advantage of the KKR method is the fact
that k enters into the computation only through
the structure constants ˆG(E; k). Their partial
derivatives with respect to k can be taken analytically
∂ ˆG(E; k)/∂k = i �
ReikR ˆG(E; R) (3)
R
within the screened KKR version [10]. Therefore,
the computational efforts are significantly
reduced, since only a scalar numerical derivative
with respect to the energy E remains in our
calculations.
However, the presence of degenerate Bloch
bands makes the Berry curvature to be nonabelian
[11]
Ωnm(k) = i〈∇kunk| × |∇kumk〉−
−i �
〈∇kunk|ulk〉 × 〈ulk|∇kumk〉
l∈Σ
(4)
in the subspace Σ spanned by the degenerate
bands. For that reason, we extended our
method to the non-abelian case [9].
Here we present results for nonmagnetic
crystals with space inversion symmetry. In this
case every k state is two-fold degenerate. As

Selected Results
a consequence, the Berry curvature is a 2×2
vector-valued matrix with the following conditions
Ω11(k) = −Ω22(k) and Ω12(k) = Ω∗ 21 (k).
Figure 1 shows the absolute value of the Ω11
component over the Fermi surfaces of a few
bulk fcc metals. For the visualization we used
a special gauge where the z component of the
spin operator is diagonal in the subspace Σ.
Interestingly, the maximal value of the distributions
is largest for Al which is the lightest
among the considered elements. Nevertheless,
only a very small number of k points has
such incredibly large values. These states are
known as so-called spin hot spots which arise
for multi-sheeted Fermi surfaces [12]. In fact,
they occur as well in the case of Pt. However,
due to a much stronger spin-orbit coupling,
the avoided crossing is significantly enhanced
which reduces the values of the corresponding
Berry curvature (Fig. 1).
Fig. 1: The absolute value (in a.u.) of the diagonal
component of the non-abelian Berry curvature over
the Fermi surface of Al (3rd band), Cu (11th band),
and Pt (11th bands). A logarithmic scale is used for
Al to visualize the important regions.
As a first application of the Berry curvature,
obtained within the KKR formalism, we calculate
the intrinsic spin Hall conductivity (SHC).
In a two-current model, similar to the case of
the AHE, the SHC can be simply expressed in
terms of the Berry curvature by [9]
σ z xy
= e2
�
� �
n
BZ
dk
(2π) 3 fn(EF, k)Ω z
11 (k) , (5)
where the Fermi-Dirac distribution function
fn(EF, k) restricts the integral to the occupied
states.
The results of the SHC for Au and Pt, shown
in Fig. 2, are in good agreement with results
obtained from the quantum-mechanical approach
based on a Kubo-like formula [13, 14].
z
xy [( cm) -1 ]
3000
2000
1000
0
-1000
-2000
-3000
Au
Pt
-0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -0.1 0.0 0.1
Fig. 2: The spin Hall conductivity as a function
of the Fermi energy for Au and Pt, according to
Eq. (5). Here EF = 0 corresponds to the real Fermi
level obtained in a self-consistent calculation.
References
[1] M. V. Berry, Proc. R. Soc. Lond. A 392, 45 (1984)
[2] A. Bohm, A. Mostafazadeh, H. Koizumi, Q. Niu,
and J. Zwanziger, The Geometric Phase in Quantum
Systems, Berlin: Springer, 2003
[3] T. Jungwirth, Q. Niu, and A. H. MacDonald,
Phys. Rev. Lett. 88, 207208 (2002)
[4] J. Sinova, D. Culcer, Q. Niu, N. A. Sinitsyn,
T. Jungwirth, and A. H. MacDonald, Phys. Rev.
Lett. 92, 126603 (2004)
[5] M. Gradhand, D. V. Fedorov, P. Zahn, and I. Mertig,
Phys. Rev. Lett. 104, 186403 (2010)
[6] M. Gradhand, D. V. Fedorov, P. Zahn, and I. Mertig,
Phys. Rev. B 81, 245109 (2010)
[7] M. Gradhand, D. V. Fedorov, P. Zahn, and I. Mertig,
Solid State Phenomena 168-169, 27 (2011)
[8] S. Lowitzer, M. Gradhand, D. Ködderitzsch, D.
V. Fedorov, I. Mertig, and H. Ebert, Phys. Rev.
Lett. 106, 056601 (2011)
[9] M. Gradhand, D. V. Fedorov, F. Pientka, P. Zahn,
I. Mertig, and B. L. Györffy, Phys. Rev. B, 84,
075113 (2011)
[10] R. Zeller, P. H. Dederichs, B. Újfalussy, L. Szunyogh,
and P. Weinberger, Phys. Rev. B 52, 8807
(1995)
[11] R. Shindou and K.-I. Imura, Nuclear Physics B
720, 399 (2005)
[12] J. Fabian and S. Das Sarma, Phys. Rev. Lett. 81,
5624 (1998)
[13] G. Y. Guo, S. Murakami, T.-W. Chen, and N. Nagaosa,
Phys. Rev. Lett. 100, 096401 (2008)
[14] G. Y. Guo, J. Appl. Phys. 105, 07C701 (2009)
59

Selected Results
Ultrathin nickel oxide films studied by two-photon photoemission
M. Kiel, A. Höfer, K. Duncker, C.-T. Chiang, and W. Widdra
Transition metal oxides have interesting
physical properties coming from the electron
correlation. The Coulomb interaction between
metal d-electrons and the coupling between
metal d- and oxygen p-orbitals are significant
and can lead to the formation of an insulating
band gap. As a prototype of strongly correlated
materials, the charge transfer insulator
nickel oxide (NiO) has been widely studied
by photoemission and inverse photoemission
[1]. In this work, the single monolayer and
bilayer of NiO films on Ag(001) are investigated
by time-resolved two-photon photoemission
(2PPE).
In 2PPE experiments, unoccupied electronic
states can be populated and probed by the combination
of ultraviolet (UV) and infrared (IR)
optical excitations, as shown in Figure 1a. By
tuning the photon energy of UV and IR beams
(hνUV and hνIR), one has access to a wide energy
range of unoccupied electronic states between
the Fermi and vacuum levels. Both
the occupied and unoccupied electronic states
can be resolved by their characteristic photon
energy dependence in 2PPE spectra. Furthermore,
in time-resolved pump-probe 2PPE
measurements, the IR and UV beams can be
delayed with respect to each other, allowing to
study the electron dynamics upon excitation on
the femtosecond time scale.
NiO films are grown by reactive deposition
of Ni on Ag(001) in 1 × 10 −6 mbar oxygen atmosphere
at 300 K. The small lattice mismatch
of 2 % between NiO and Ag(001) allows for
pseudomorphic growth starting from the second
monolayer (ML). Our previous study by
scanning tunneling microscopy on this systems
shows a quasi-(2×1) surface structure of 1 ML
and a (1 × 1) surface of 2 ML films [2].
Normal emission 2PPE spectra from 1 ML
NiO with systematically varied photon energies
are shown in Fig. 1(b). The spectra
are plotted with respect to the energy of IR-
60
probed intermediate states, which are identified
via the coincidence of spectra with different
hνIR. As hνUV increases from 3.82 eV to
4.77 eV, the feature A is observed at a constant
energy around 3.7 eV above the Fermi level.
Fig. 1: (a) Two-color two-photon photoemission
(2PPE) with ultraviolet (UV) and infrared (IR) excitations.
(b) 2PPE spectra from the 1 ML NiO film
with tunable UV and IR photon energy. Feature A
is located at a fixed energy and originates from an
unoccupied Ni 3d state populated by the UV light.
Feature B disperses with hνUV and results from the
resonant UV transitions between Ag sp-bands.

Selected Results
This value is comparable to the Ni d 9 state
observed in the inverse photoemission experiments
at 3.9 eV [1]. There is another feature
B which disperses upward as hνUV increases,
starting from around 3.9 eV up to 4.3 eV. The
hνUV dependence is linear with a non-integer
slope of 0.6 and is ascribed to resonant transitions
between sp-bands in the Ag substrate
around the L point [3]. These bulk transitions
can be observed in photoemission along the
(001) surface normal due to a surface-assisted
Fig. 2: (a) 2PPE spectra from the 2 ML NiO film.
Three image potential (IP) states in front of NiO
and the resonant transition in Ag are observed.
Upon 115 fs decay between IR and UV excitations,
the IP states can still be observed due to their longer
lifetimes than the Ag bulk bands. (b) 2PPE intensity
from electronic states in (a) as a function of
delay between IR and UV excitations. Lifetimes
of the unoccupied states are quantified by modeled
exponential decay of transient population.
umklapp process mediated by the (2 × 1) reconstructed
NiO monolayer.
On the 2 ML NiO, we observe a broad feature
in 2PPE spectra as shown in the upper
curve in Fig. 2(a). As the incident IR beam
is delayed after the UV beam by 115 fs, this
broad feature in the spectrum splits into features
at around 3.9 eV and 4.2 eV (Figure 2a,
lower curve). The former is assigned to the
n=1 image potential (IP) state on the NiO surface
and the latter consists of the overlapping
n=2 and n=3 IP states. The missing feature
at around 4 eV agrees well with the resonant
transitions between Ag sp-bands (feature B in
Fig. 1(b)), coming from remaining 1 ML areas
at the nominal 2 ML coverage. In Fig. 2(b),
the 2PPE intensity from these states as a function
of the delay between IR and UV beams
is shown. To extract the lifetime of these unoccupied
states, the 2PPE intensity is modeled
by a cross-correlation of UV and IR beams extended
by an exponential decay of the transient
population. We obtain lifetimes of 30, 50 and
120 fs for the n=1, 2 and 3 IP states, respectively.
These values are much shorter than the
lifetimes of IP states on Ag(001) [4] .
To summarize, we observe an unoccupied
Ni 3d state and image potential states on
the single monolayer and bilayer of NiO on
Ag(001) in two-photon photoemission. Resonant
transitions in Ag substrate between spbands
are detected via an umklapp process
at the (2 × 1) reconstructed monolayer NiO
films. The image potential states of the
NiO bilayer are characterized by time-resolved
pump-probe measurements.
References
[1] S. Hüfner et al., Z. Phys. B: Condens. Matter 86,
207 (1992)
[2] S. Großer et al., Surf. Interface Anal. 40, 1741
(2008)
[3] G. Paolucci et al., Solid State Commun. 52, 937
(1984)
[4] I. L. Shumay et al., Phys. Rev. B 58, 13974 (1998)
61

62
Selected Results

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Exchange coupling and magnetic anisotropy in FM/NiO bilayers grown on a stepped surface
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63

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Time-of-flight coincidence spectroscopy
Ignatiev, P. A.
One-dimensional nanostructures on metal surfaces; ab initio studies of transition metal
oxide surfaces
Ischenko, V. until April
Quantum chemical model calculations; bonding analysis; ELNES simulations
Jacob, D.
Reduced-density-matrix-functional theory of strongly correlated solids
Jin, X. F. July – September
Growth of magnetic thin films
Johann, F.
Epitaxial multiferroic nanostructures fabricated by pulsed laser deposition
Kannan, V. until April
Fabrication and multiferroic properties of thin film perovskite heterostructures
Karolak, M. 3 months
The Kondo effect in transport through a cobalt-benzene sandwich molecule
Keune, W.
Spin structures and interface properties of exchange-coupled magnetic heterostructures;
phonon spectroscopy in low-dimensional systems
Khosravi, E.
Time-dependent phenomena in quantum transport
67

Scientific staff and guests Personnel
Kim, D. S. until February
Template-oriented controlled growth of nanowires and their functionalities
Kim, H. B. until December
Development of biotemplates for nanostructuring using biological molecules
Kim, W. Y. until December
Time-dependent quantum transport with time-dependent density functional theory
Kim, Y. S. until December
Piezoforce scanning probe microscopy of thin films and nanostructures
Klimenta, F.
Preparation, geometric structure and magnetism of ultrathin oxide films on metal surfaces
Knez, M.
Nanostructuring with biological templates
Köstner, S. since January
Precipitates and inclusions in multicrystalline silicon
Krasyuk, A.
Spin-polarized photoemission electron microscopy
Krieger, K.
Optimal control of mixed quantum-classical systems
Kumar, A. December – January
Spin-polarized electron energy loss spectroscopy and hot electron magnetotransport in spinvalve
transistors
Lana Gastelois, P. since July
Thin films: Structural and magnetic properties
Lee, S.-M. until April
Bioinorganic micro- and nanostructures by atomic layer deposition
Leon Vanegas, A.
Spin-polarized scanning tunneling microscopy studies of magnetic nanostructures
Lerose, D. until December
Fabrication and characterization of silicon nanowires
Li, C.-H.
Correlation spectroscopy
Li, L. since August
Nanoparticle-cell interactions
Li, X.
Fabrication of ultrathin n-type and p-type silicon wafers by electrochemical nanostructuring
Linscheid, A.
Superconducting order parameter in real space
Liu, L. F. until April
Synthesis, characterization and catalytic application of porous noble metal nanowires
68

Personnel Scientific staff and guests
Lu, Xi.
Ferroelectromagnetic heterostructure nanorod arrays - fabrication and magnetoelectric coupling
properties
Lu, Xu. until November
Semiconducting oxides
Manna, S. since May
Magnetic order and magnetic anisotropy in thin films
Marmodoro, A. since January
Non-local coherent potential approximation for complex lattices
Matyssek, C.
Coherent control in nanophotonics
Mensah, S. until June
Properties of InSb nanostructures
Meyerheim, H. L.
Growth, structure and magnetism of metal-metal and metal-oxide interfaces
Mirhosseini, H.
Spin-orbit coupling and electron correlations in nanostructures
Mohseni, K.
X-ray structure analysis of metal-oxide surfaces
Montoya, E. June – July
Growth and characterization of ferromagnet/insulator/semiconductor heterostructures
Morelli, A.
Scanning probe microscopy investigations of multiferroic nanostructures
Moreno Araneda, M. since January
Molecular metal carriers by gas phase infiltration
Moutanabbir, O.
Heterointegration of thin films and nanostructures
Müller, F.
Porous materials
Münchgesang, W. until January
Spin transport in silicon
Nahas, Y. until December
Spin-polarized scanning tunneling spectroscopy of nanostructures
Neddermeyer, H. September – October
Consultations on tunneling spectroscopy of insulators on metals
Negulyaev, N. N.
Atomic-scale simulation of growth of magnetic nanostructures on metal surfaces; quantum
growth of nanostructures; ab initio studies of atomic processes on metal surfaces
69

Scientific staff and guests Personnel
Niebergall, L.
Ab initio studies of magnetic clusters on metal surfaces; quantum electron confinement in
nanostructures; self-organization on metal surfaces caused by long-range interactions
Nitsche, D.
Optimal control of time-dependent electronic transport
Odashima, M.
Optimal control of spin degrees of freedom with laser fields
Oka, H.
Low-temperature STM
Ostanin, S.
Strongly correlated systems
Ouazi, S.
Spin-polarized scanning tunneling spectroscopy of nanostructures
Pan, A. June – August
Fabrication and photonic characterization of 1D branched, alloyed and core/shell semiconductor
nanostructures
Pan, W. July – August
Stress and magnetoelasticity of oxidic layers
Pankratz, C.
Modification and physical characterization of polymers
Pantel, D.
Ferro- and magnetoelectric properties of multiferroic heterostructures
Patil, S. until July
Correlation spectroscopy
Pazgan, M.
Nonlinear photoemission of surfaces
Peixoto, T. R. F. since January
Spin-resolved multiphoton photoemission
Phark, S.-H.
Spin-polarized STM studies of nanostructures
Pippel, E.
High-resolution and analytical electron microscopy, ELNES, EFTEM, HAADF-STEM
Polyakov, O. June – July
Nanostructure growth in an electric field
Pototzky, K. J.
Molecular electronics with superconducting leads
Premper, J.
Mechanical stress and magnetism of functional oxidic interfaces
70

Personnel Scientific staff and guests
Preziosi, D. since August
Multiferroic epitaxial nanostructures
Profeta, G. May – September
Superconductivity in nanostructured materials
Przybylski, M.
Correlation between magnetism, structure and topology of thin films
Qin, H. since May
MBE growth of magnetic thin films; magnon excitations by spin-polarized EELS
Qin, Y. until September
3D nanostructures by atomic layer deposition and solid state reactions
Reiche, M.
Wafer bonding
Rißland, S. since January
Investigation of defects in silicon solar cells
Rohr, D. April – June
Density matrix functional theory for spin-dependent systems
Roy, A. December – January
Scattering of spin-polarized electrons at surfaces
Roy, D.R. June
Effect of the electric field on magnetism, structure, and reactivity of clusters
Roy Chaudhuri, A.
Ultrathin PbZrO3 films
Sadashivaiah, S. December – February
Transport properties of magnetotunnel junctions
Saldanha, O. since September
Stress and magnetoelastic coupling of ferromagnetic-antiferromagnetic bilayers
Sander, D.
Strain, stress, magnetostriction and low-temperature STM
Sandratskii, L. M.
First principles investigations of magnetic materials
Sanna, A.
Density functional theory for superconductors
Sarau, G. until December
Raman spectroscopy and electron microscopy on solar cell materials
Sardana, N. April – September
Plasmonic metamaterials
Scheerschmidt, K.
Interfaces: Molecular dynamics simulation of structures and inverse object retrieval
71

Scientific staff and guests Personnel
Schmid, A. June – August
Spin-STM and spin-reorientation transition of monolayers
Schmidt, V.
Semiconductor nanowires
Scholz, R. until March
TEM of interfaces, multilayers and nanomaterials
Schumann, F. O.
Correlation spectroscopy
Senichev, A. since March
Investigation of semiconductor nanostructures by nano-photoluminescence spectroscopy
Senz, S.
UHV wafer bonding; spin-valve transistor; semiconductor nanowires
Sharma, S.
Reduced-density-matrix-functional theory; superconducting density functional theory
Shingne, N. until December
Crystallization of poly(vinylidene fluoride) in 2D confinement
Singh, R. June – July
Fabrication and characterization of nanomechanical cantilevers through wafer bonding and
SOI approaches
Sivkov, I. since August
Spin-dependent effects in atomic-scale nanostructures: Ab initio approach
Stepanyuk, O. V. 4 months
Atomic-scale simulations of nanostructure growth on metal surfaces
Stepanyuk, V. S.
Electronic, magnetic and transport properties at the nanoscale; transition metal oxides
Straube, H. until August
Characterization of silicon thin-layer solar modules by imaging and modelling
Sukhov, A. until December
Dynamics of magnetic nanoparticles
Suzuki, Y. 2 months
Multi-component time-dependent density functional theory
Szeghalmi, A. V. until April
Novel optical structures by atomic layer deposition
Takada, M.
Spin-polarized scanning tunneling microscopy and spectroscopy
Talalaev, V. G.
Optical properties of nanostructures
Tandetzky, F. since May
Non-perturbative approach to many-body theory
72

Personnel Scientific staff and guests
Tao, K.
Ab initio studies of tip-substrate interaction; effect of the tip on electronic and magnetic
properties of adatoms and molecules on metal surfaces
Tauber, K.
Ab initio investigations of the spin Hall effect
Thakur, A.
Ultrafast light matter interaction
Tian, Z.
Stress and magnetoelastic coupling of monolayers
Tong, X. since March
Functional thin film coatings for optics and nanostructuring
Tonkikh, A.
MBE-growth of SiGe islands
Trevisanutto, P. E.
COHSEX approximation in reduced-density-matrix-functional theory
Tusche, C.
Momentum- and spin-resolved photoemission
Ünal, A. A.
Time- and spin-resolved electronic structure using multiphoton photoemission
Viol Barbosa, C. E.
Study of buried interfaces by HAXPES; X-ray resonant magnetic scattering in ultrathin films
Vogel, A.
Growth and characterization of InSb nanowires
Vrejoiu, I.
Ferroelectric and multiferroic thin films and heterostructures
Wang, D. until November
Electrochemical self-organized growth of titania nanotube arrays and complex nanostructures
based on titania nanotubes
Wedekind, S.
Low-temperature scanning probe microscopy of nanostructures
Wei, Z.
Correlation spectroscopy
Werner, P.
High-resolution electron microscopy; growth of Si heterostructures; investigation of nanostructures
in semiconductor materials and their correlation with electro-optical properties
Winkelmann, A.
Two-photon photoemission
Wittemann, J. V.
Stress effects in nanostructures
73

Scientific staff and guests Personnel
Wu, Y.-Z. April – September
Electronic, magnetic, and transport properties of nanostructures
Yan, C. until June
Growth and characterization of InSb and GaSb nanowires
Yau, E. until June
Block copolymer nanostructures
Yildiz, F. until November
Correlation between magnetism, structure and topology of thin films
Yu, P.
Laser-assisted scanning tunneling microscopy
Yu, Y.
Investigation of open volume in polymers by positron annihilation
Zacarias, A.
Nanostructures with organometallic compounds
Zakeri Lori, K.
Spin dynamics: Spin-polarized electron energy loss spectroscopy
Zakharov, N. D.
(HR)TEM investigations of nanostructures
Zhang, L.
Bio-inorganic composite via atomic layer deposition
Zhang, Y.
Surface magnon spectroscopy
Zhang, Y. until April
Spin-polarized scanning tunneling microscopy investigation of the Fe monolayer on Ir(100)-
(1x1) surface
Zhang, Z. until December
Epitaxial nanowire growth in templates
Zubizarreta Iriarte, X. 6 months
Electronic structure of topological insulators
74

Personnel Scientists from abroad
Scientists from abroad
Country Number
PR China 26
India 24
Russia 22
Italy 9
Iran 7
Republic of Korea 6
Romania 5
Poland 4
Taiwan 4
Canada 3
France 3
Japan 3
Spain 3
UK 3
Ukraine 3
Brazil 2
Colombia 2
Finland 2
Israel 2
Mexico 2
Turkey 2
USA 2
Algeria 1
Austria 1
Chile 1
Croatia 1
Egypt 1
Ethiopia 1
Ghana 1
Ireland 1
Morocco 1
Portugal 1
Sweden 1
Switzerland 1
The Netherlands 1
Third-party funds
BMBF Projects
Knez, M.
Effektive Medien für die Mikrooptik (EFFET), Teilvorhaben: Strukturierung mit Atomic Layer
Deposition
term of contract: 01.04.2008 – 31.03.2011
funding: EUR 325 600
75

Third-party funds Personnel
Knez, M.
Funktionelle 3D-Nanostrukturen mittels Atomic Layer Deposition
term of contract: 01.11.2006 – 31.10.2011
funding: EUR 1 834 273
Reiche, M., P. Werner
Si- und SiGe-Dünnfilme für thermoelektrische Anwendungen (SiGe-TE)
term of contract: 01.08.2009 – 31.07.2012
funding: EUR 535 913
Reiche, M.
DEvice / CIrcuit performance boosted through Silicon material Fabrication (DECISIF) , Teilvorhaben:
Charakterisierung von Material und Nanostrukturen
term of contract: 01.08.2008 – 31.07.2011
funding: EUR 1 188 800
Schmidt, V.
Poröses Silizium als Thermoelektrisches Material (PoSiTeM)
term of contract: 01.07.2009 – 31.12.2011
funding: EUR 529 329
DFG Projects
Ernst, A.
Magneto-electric coupling at metallic surfaces
term of contract: 01.06.2011 – 31.12.2014
funding: 1 scientific coworker TVöD E13 3/4, EUR 9 750 for consumables, EUR 28 400 for
overheads
Ernst, A.
Schwerpunktprogramm: Nanostrukturierte Thermoelektrika: Theorie, Modellsysteme und
kontrollierte Synthese, Thema: Ab initio description of the thermoelectric properties of
heterostructures in the diffusive limit of transport
term of contract: 01.09.2009 – 31.12.2012
funding: 1 scientific coworker TVöD E13 3/4, EUR 6 000 for consumables, EUR 26 000 for
overheads
Ernst, Arthur
Schwerpunktprogramm: Spin Caloric Transport (SpinCaT), Magneto-Seebeck effect and
electron-magnon scattering
term of contract: 09.06.2011 – 31.12.2015
funding: EUR 160 000
Ernst, Arthur
Initiierung und Intensivierung bilateraler Kooperation INSA (Indian National Science
Academy) Gastaufenthalt Dr. Thapa
term of contract: 13.05.2011 – 31.08.2011
funding: EUR 2 280
76

Personnel Third-party funds
Hesse, D.
Kontrollierte Festkörperreaktionen im Nanometerbereich unter besonderer Berücksichtigung
des Kirkendall-Effekts
term of contract: 01.10.2008 – 28.02.2011
funding: 1 student assistant 10h/week, EUR 2 200 for overheads
Stepanyuk, V. S.
Schwerpunktprogramm: Nanodrähte und Nanoröhren - Von kontrollierter Synthese zur
Funktion, Thema: Structure, electronic and magnetic properties of metal nanowires
term of contract: 01.07.2008 – 31.12.2010
funding: 1 scientific coworker TVöD E13 3/4, EUR 4 000 for consumables, EUR 1 500 for
publications, EUR 17 700 for overheads
Werner, P.
Nanostrukturen basierend auf Si-Nanokristallen: Bildungsmechanismen, chemische Umgebung
und grundlegende physikalisch-elektronische Eigenschaften
term of contract: 01.10.2010 – 30.09.2013
funding: EUR 47 800
Werner, P.
Efficient near infrared light emission from silicon-germanium/silicon nano-heterostructures
term of contract: 01.07.2009 – 31.12.2011
funding: EUR 3 600 for travel expenses, subsistence expenses for Russian scientists
Collaborative Research Centres (DFG Sonderforschungsbereiche)
Ernst, A.
Funktionalität Oxidischer Grenzflächen (SFB 762 MLU Halle-Wittenberg - MPI-MSP), Teilprojekt
A4: Elektronische Grundzustands- und Anregungseigenschaften komplexer Oxid-
Strukturen
term of contract: 01.01.2008 – 31.12.2011
funding: EUR 336 600
Henk, J.
Funktionalität Oxidischer Grenzflächen (SFB 762 MLU Halle-Wittenberg - MPI-MSP), Teilprojekt
B2: Magnetische Kopplung in multiferroischen Heterostrukturen
term of contract: 01.01.2008 – 31.12.2011
funding: EUR 334 800
Hesse, D., M. Alexe
Funktionalität Oxidischer Grenzflächen (SFB 762 MLU Halle-Wittenberg - MPI-MSP), Teilprojekt
A1: Nanoskalige multiferroische Heterostrukturen
term of contract: 01.01.2008 – 31.12.2011
funding: EUR 386 800
Kirschner, J., H. L. Meyerheim
Funktionalität Oxidischer Grenzflächen (SFB 762 MLU Halle-Wittenberg - MPI-MSP),
Teilprojekt A5: Wachstum, Struktur und magnetische Eigenschaften ultradünner Übergangsmetalloxide
auf Metallen
term of contract: 01.01.2008 – 31.12.2011
funding: EUR 366 000
77

Third-party funds Personnel
Schumann, F. O.
Funktionalität Oxidischer Grenzflächen (SFB 762 MLU Halle-Wittenberg - MPI-MSP), Teilprojekt
B7: Abbildung kurzreichweitiger Korrelationen an oxidischen Ober- und Grenzflächen
term of contract: 01.01.2008 – 31.12.2011
funding: EUR 334 800
Stepanyuk, V. S., D. Sander
Funktionalität Oxidischer Grenzflächen (SFB 762 MLU Halle-Wittenberg - MPI-MSP), Teilprojekt
B8: Spannungen und Gitterdynamik multiferroischer Systeme
term of contract: 01.01.2008 – 31.12.2011
funding: EUR 646 400
Vrejoiu, I.
Funktionalität Oxidischer Grenzflächen (SFB 762 MLU Halle-Wittenberg - MPI-MSP), Sonderförderung
aus Zusatzmitteln für Fr. Dr. Vrejoiu
term of contract: 01.04.2010 – 31.12.2011
funding: EUR 77 200
Projects of Saxony-Anhalt
Schmidt, V.
Preis für Grundlagenforschung in Sachsen-Anhalt 2010: "Herstellung, Charakterisierung
und theoretische Modellierung von halbleitenden Nanodrähten bzw. nanostrukturierten
Halbleitermaterialien"
term of contract: 01.01.2010 – 31.12.2010
funding: EUR 10 000
Werner, P.
Schwerpunktprogramm: Materialwissenschaften - Nanostrukturierte Materialien, SiLi-nano
term of contract: 01.01.2010 – 31.12.2010
funding: 1 scientific coworker TVöD E13 for 6 months
EU Projects
Vrejoiu, I., M. Alexe, D. Hesse
Interfacing Oxides (IFOX)
term of contract: 01.11.2010 – 31.10.2014
funding: EUR 744 025
Industrial Funding
Reiche, Manfred
Präzise Widerstände im Silizium - PreSi (CiS Forschungsinstitut für Mikrosensorik und Photovoltaik
GmbH, Erfurt)
term of contract: 05.04.2011 – 31.10.2012
funding: EUR 15 000
78

Personnel Doctoral, habilitation and diploma theses
German Academic Exchange Service (DAAD)
Ernst, A.
Projektbezogener Personenaustausch mit Finnland (Thema: Short-range order in late transition
metal alloys) PPP Finnland
term of contract: 01.06.2009 – 31.05.2011
funding: EUR 9 900
Federal Ministry for the Environment, Nature Conservation and Nuclear
Safety
Breitenstein, O.
SolarWinS: Solar-Forschungscluster zur Ermittlung des maximalen Wirkungsgradniveaus von
multikristallinem Silicium, Teilprojekt 3: Der Einfluß von Kristalldefekten und Zellstrukturen
auf die Dunkel-Kennlinien
term of contract: 01.02.2011 – 31.01.2014
funding: EUR 591 587
Miscellaneous / Industrial Funding
Breitenstein, O.
Innoprofile Nachwuchsgruppe: Entwicklung von Fertigungstechnologien für die effizientere
und wirtschaftliche Herstellung von Si-basierten Solarzellen und Modulen - SiThinSolar
(Fraunhofer-Institut für Werkstoffmechanik, Halle)
term of contract: 01.01.2007 – 31.12.2011
funding: EUR 250 000
Reiche, M.
Integrierte optische Sensoren für Mikrosysteme (MioS), (CiS Forschungsinstitut für Mikrosensorik
und Photovoltaik GmbH, Erfurt)
term of contract: 01.09.2009 – 31.12.2010
funding: EUR 16 000
Reiche, M.
Silizium-Substrate für MIS-LED (IHP GmbH, Frankfurt (Oder))
term of contract: 01.09.2008 – 31.05.2011
funding: EUR 75 000
Doctoral, habilitation and diploma theses
Dissertations
Zhang, L.
Synthesis and evaluation of the application potential of ferritin-encapsulated metal
nanoparticles
12.07.2011
79

Doctoral, habilitation and diploma theses Personnel
Chopra, A.
Cation ordering and ferroelectric properties of epitaxial Pb(Sc,Ta)O3 thin films
04.07.2011
de Boor, J.
Fabrication and thermoelectric characterization of nanostructured silicon
08.06.2011
Wittemann, J.
Einflüsse von Katalysatoren auf das Wachstum von Silizium-Nanodrähten
19.05.2011
Straube, H.
Quantitatives Verständnis von Lock-in-Thermographie an Dünnschicht-Solarmodulen
03.05.2011
Shingne, N.
Morphology and crystal orientation of ferroelectric P(VDF-ran-TrFE) nanostructures in
porous aluminium oxide
27.04.2011
Gunkel, I.
Einfluss von Salz und elektrischen Feldern auf die Thermodynamik von Blockcopolymeren
13.04.2011
Höflich, K.
Plasmonische Eigenschaften von metallhaltigen Nanostrukturen
21.03.2011
Chiang, C.-T.
Spin and magnetization dependent two-photon photoemission from ultrathin ferromagnetic
cobalt films
31.01.2011
Lerose, D.
Patterned silicon nanowires p-doped by Al-induced crystallization for photovoltaic applications
19.01.2011
Zhang, Z.
Epitaxial semiconductor nanostructure growth with templates
17.12.2010
Mirhosseini, H.
Ab initio investigations of the Rashba spin-orbit coupling in the electronic structure of surfaces
13.12.2010
Grimm, S.
Funktionale Arrays komplexer Nano- und Mikrostäbe
10.12.2010
80

Personnel Awards
Das Kanungo, P.
On the doping of silicon nanowires grown by molecular beam epitaxy
26.11.2010
Fechner, M.
Magnetoelectric coupling at multiferroic interfaces
24.11.2010
Zoldan, V. C.
Low-temperature STM study of isolated porphyrin molecules on crystalline surfaces
23.11.2010
Awards
de Boor, J., Kim, D. S., Ao, X., Cojocaru, A., Geyer, N., Föll, H., Schmidt, V.
• Poster Award, Frühjahrsschule Thermoelektrik, 28.03.-01.04.2011, Köln, Germany
Das Kanungo, P.
• Marie Curie Intra-European Fellowship 2011
Goetze, S., Pantel, D., Alexe, M., Hesse, D.
• Best Poster Award, 471. WE-Heraeus-Seminar on Functional Magnetoelectric Oxide
Heterostructures
Pantel, D., Goetze, S., Hesse, D., Alexe, M.
• Best Poster Award, 471. WE-Heraeus-Seminar on Functional Magnetoelectric Oxide
Heterostructures
Peixoto, T. R. F.
• Air Marshal Casimiro Montenegro Filho Prize of Best Thesis of the Year, Sao Paulo,
Brazil
Schmidt, V.
• Forschungspreis für Grundlagenforschung und angewandte Forschung des Landes
Sachsen-Anhalt
Appointments as professor
Knez, M.
• Research Professorship, CIC NanoGUNE Consolider
Moutanabbir, O.
• Professorship associated with Canada Research Chair (Tier 2) at Department of Engineering
Physics of Ecole Polytechnique de Montreal
Activities in scientific boards
Academies, scientific societies, committees etc.
Alexe, M.
• Mitglied des Verwaltungsausschusses COST Aktion MP0904 “Single- and multiphase
ferroics and multiferroics with restricted geometries (SIMUFER)”
81

Activities in scientific boards Personnel
Bayreuther, G.
• Member of the beam-time committee of SOLEIL Synchrotron, Gif-sur-Yvette, France
Gross, E. K. U.
• Member of CM0702 COST Action Chemistry with Ultrashort Pulses and Free Electron
Lasers: Looking for Control Strategies Through “EXACT” Computations (CUSPFEL)
• Member of the Beirat of the Fritz Haber Research Center for Molecular Dynamics
(Minerva-Center), Jerusalem, Israel
• Member of the European Theoretical Spectroscopy Facility (ETSF) Steering Committee
• Member of the Nordita Scientific Advisory Committee, Stockholm, Sweden
• Member of the Scientific Advisory Committee of CECAM (Centre Europeen du Calcul
Atomique et Moleculaire), Lausanne, Switzerland
• Member of the Steering Committee of the PESC-ESF Program “Interdisciplinary Approaches
to Functional Electronic and Biological Materials” (INTELBIOMAT)
Kirschner, J.
• International peer-reviewer to the selection of the winners of the Outstanding Science
& Technology Achievement Prize of the Chinese Academy of Sciences
• Member of the International Advisory Board of the Korean Magnetics Society
• Member of the International Program Committee for the Millennium Science Initiative,
Chile
• Member of the Research Center “International Center for Quantum Structures”
(Chinese Academy of Sciences), Beijing, PR China
• Member of the Scientific Advisory Board of the Institute for Molecules and Materials
(IMM) at Radboud University Nijmegen, The Netherlands
• Member of the Scientific Advisory Committee IMDEA-Nanociencia (Instituto
Madrileño de Estudios Avanzados), Madrid, Spain
• Mitglied der Nationalen Akademie der Wissenschaften (Leopoldina)
• Mitglied des Preisgerichts des Rudolf-Jaeckel-Preises der Deutschen Vakuum-
Gesellschaft e. V.
Pippel, E.
• Mitglied des Arbeitskreises “Energiefilterung und Elektronen-Energieverlust-
Spektroskopie” der DGE
• Mitglied des Arbeitskreises “Polymerkeramik” im DGM / DKG - Gemeinschaftsausschuss
“Hochleistungskeramik”
Przybylski, M.
• Honorary Professor of Physical Sciences of the Polish Republic
Sander, D.
• Jury-Mitglied des Forschungspreises Sachsen-Anhalt
• Jury-Mitglied des Klaus Tschira Preises für verständliche Wissenschaft
• Member of the Review Panel of Beamline ID-03 at ESRF, Grenoble, France
Werner, P.
• Member of the Chemistry, Physics and Technology Section of the Scientific Council
of the Max Planck Society
82

Personnel Activities in scientific boards
Publishing committees of scientific journals
Alexe, M.
• Associate editor “European Physical Journal - Applied Physics”
• Associate editor “Journal of Advanced Dielectrics”
• Member International Advisory Board “Journal of Advanced Research in Physics”,
edited by Alexandru Ioan Cuza University, Iasi, Romania
Gross, E. K. U.
• Editorial Board Kluwer Series “Progress in Theoretical Chemistry and Physics”
Kirschner, J.
• Editorial Board “Journal of Magnetism and Magnetic Materials”
• Editorial Board of the “Journal of Magnetics”
Knez, M.
• Associate editor “Journal of Nanoscience Letters”
• Editor Materials Research Society Proceedings Volume 1258 “Low-dimensional functional
nanostructures - fabrication, characterization and applications”
• Member Editorial Board “ISRN Nanotechnology”
Liu, L. F.
• Member Editorial Board “Journal of Nanoscience Letters”
Preparing committees of conferences
Alexe, M.
• Member of the International Advisory Board of the European Conference on Applications
of Polar Dielectrics (ECAPD)
• Organizer 471. Wilhelm and Else Heraeus Seminar “Functional Magnetoelectric Oxide
Heterostructures”, Physikzentrum Bad Honnef, 05.01.2011 - 07.01.2011
• Permanent Member of the International Advisory Board of the European Meeting on
Ferroelectrics
Breitenstein, O.
• Chair of the Alternative Energy Session, 37th International Symposium for Testing and
Failure Analysis (ISTFA 2011), November 15-16, 2011, San Jose, USA
• Member of the International Scientific Committee “Beam Injection Assessment of
Microstructures in Semiconductors” (BIAMS)
Dewhurst, J. K.
• Member of the Organizing Committee of the CECAM Workshop “Electronic Structure
with the Elk Code”, July 18 - 23, 2011, Lausanne, Switzerland
Ernst, A.
• Member of the Organizing Committee of the Psi-k Workshop on KKR and Related
Greens Function Methods, July 8 - 10, 2011, Halle, Germany
Gross, E. K. U.
• Member of the International Scientific Committee of the 14th International Conference
on Density Functional Theory in Chemistry, Physics, and Biology, August 29 -
September 2, 2011, Athens, Greece.
83

Activities in scientific boards Personnel
• Member of the Organizing Committee of the CECAM Workshop “Electronic Structure
with the Elk Code”, July 18 - 23, 2011, Lausanne, Switzerland
Hesse, D.
• Co-organizer, Section M6 “Ceramics, Oxides, and Geomaterials”, Microscopy Conference
2011 (MC2011), 28.8.-2.9.2011, Kiel, Germany
• Member of the Scientific Committee, Symposium D “Synthesis, processing and characterization
of nanoscale multifunctional oxide films”, European Materials Research
Society Spring Meeting 2011, 9.-13.5.2011, Nice, France
• Symposium Co-Organizer, Fachverbandsübergreifendes und Fachinternes Symposium
“Diffusionless transformations in magnetic and ferroelectric bulk and thin films”,
75. Jahrestagung der DPG und DPG-Frühjahrstagung der Sektion AMOP (SAMOP)
und der Sektion Kondensierte Materie (SKM), 13.3. - 18.3.2011, Dresden, Germany
Kirschner, J.
• Chairman of the International Advisory Committee of the International Colloquium
on Magnetic Films and Surfaces (ICMFS)
• Member of the International Advisory Committee of the International Conference on
Magnetism (ICM2012), July 8 - 13, 2012, Busan, Korea
• Member of the Scientific Advisory Committee of the European School on Magnetism,
August 22 - September 2, 2011, Targoviste, Romania
Knez, M.
• Member of the International Advisory Board of “Smart Materials”
• Member Technical Committee and Advisory Board of the AVS Topical Conference on
ALD
Sander, D.
• Member of the Scientific Advisory Committee of the European School on Magnetism,
August 22 - September 2, 2011, Targoviste, Romania
Sharma, S.
• Member of the Organizing Committee of the CECAM Workshop “Electronic Structure
with the Elk Code”, July 18 - 23, 2011, Lausanne, Switzerland
84

Scientific events
Scientific meetings
Heinz-Bethge-Festkolloquium - 50 Jahre Elektronenmikroskopie in Halle (Saale)
Halle, Germany, November 15–16, 2010 (with Fraunhofer-Institut für Werkstoffmechanik
and Martin-Luther-Universität Halle-Wittenberg)
Symposium on Magnetism and Ultrafast Dynamics at the Nanoscale
Halle, Germany, December 01, 2010
3rd Workshop on SiGe Nanostructures: Growth and Properties
Halle, Germany, May 16–18, 2011
Psi-k Workshop on KKR and Related Greens Function Methods
Halle, Germany, July 08–10, 2011
CECAM Workshop “Electronic Structure with the Elk Code”
Lausanne, Switzerland, July 18–23, 2011 (with CECAM)
Festkolloquium aus Anlass des 65. Geburtstages von Prof. Dr. Horst Beige
Halle, Germany, October 26, 2011 (with Fraunhofer-Institut für Werkstoffmechanik and
Martin-Luther-Universität Halle-Wittenberg)
Joint Colloquia with the Institute of Physics at the Martin
Luther University Halle-Wittenberg
F. O. Schumann (13.01.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle, Germany
Pair emission from surfaces: A tool to study the electron-electron interaction
R. Scheer (21.04.2011)
Martin-Luther-Universität Halle-Wittenberg, Institut für Physik, Halle, Germany
Höchst-effiziente Cu(In,Ga)Se2-Solarzellen - Glück oder Können?
J. Enderlein (05.05.2011)
Universität Göttingen, Drittes Physikalisches Institut, Göttingen, Germany
Dual-focus fluorescence correlation spectroscopy
A. Winkelmann (12.05.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle, Germany
Momentum patterns of electrons
A. Schadschneider (16.06.2011)
Universität zu Köln, Institut für Theoretische Physik, Köln, Germany
Keine Panik! Die Physik der Fußgängerdynamik und Evakuierungsprozesse
85

Institute seminars Scientific events
P. Dold (23.06.2011)
Fraunhofer-Center für Photovoltaik CSP-LKT, Halle, Germany
Kristallines Silizium für die Photovoltaik - Probleme und Herausforderungen
A. Moskalenko (20.10.2011)
Martin-Luther-Universität Halle-Wittenberg, Institut für Physik, Halle, Germany
Light-driven ultrafast phenomena in silicon nanocrystals
Institute seminars
D. N. Zakharov (01.11.2010)
Purdue University, Birck Nanotechnology Center, West Lafayette, USA
Application of the environmental transmission electron microscopy technique to address
chirality control and growth termination in carbon nanotubes
T. Lippert (15.11.2010)
Paul Scherrer Institut, General Energy Research Department, Villigen, Switzerland
Pulsed Laser Deposition: Can we learn something from studying the process with various
analytical techniques?
G. Schönhense (18.11.2010)
Johannes-Gutenberg-Universität Mainz, Institut für Physik, Mainz, Germany
Photoemission near threshold and in the hard X-ray range - breaking old paradigms
M. Björck (19.11.2010)
Lund University, MAX-lab, Lund, Sweden
Refinement of x-ray diffraction/reflectivity data utilizing genetic algorithms and direct methods
A. Rubio (22.11.2010)
Universidad de País Vasco and European Theoretical Spectroscopy Facility (ETSF), NanoBio
Spectroscopy Group, San Sebastián, Spain
Ab initio modeling and design of nanostructure-based devices: From photovoltaics to nanotube
light-emission
T. Kamins (25.11.2010)
Stanfort University, Electrical Engineering Department, Stanford, USA
Group IV epitaxy for on-chip optical interconnections
V. Uzdin (30.11.2010)
St. Petersburg State University, Faculty of Physics, St. Petersburg, Russia
Magnetic structure in an external magnetic field
A. Taroni (07.12.2010)
Uppsala University, Department of Physics and Astronomy, Uppsala, Sweden
Atomistic spin dynamics of low-dimensional magnets
L. Cederbaum (16.12.2010)
Ruprecht-Karls-Universität Heidelberg, Physikalisch-Chemisches Institut, Heidelberg, Germany
Ultrafast energy transfer - ICD
86

Scientific events Institute seminars
A. T. N’Diaye (05.01.2011)
National Center for Electron Microscopy, Lawrence Berkeley National Laboratory, Berkeley,
USA
Regular metal cluster arrays on graphene/Ir(111)
C. Koch (17.01.2011)
Universität Kassel, Institut für Physik, Kassel, Germany
Optimal two-qubit gates for trapped neutral atoms at the quantum speed limit
R. Baer (09.02.2011)
The Hebrew University of Jerusalem, Chaim Weizmann Institute of Chemistry, Fritz Haber
Center for Molecular Dynamics, Jerusalem, Israel
A first principles density functional approach for charge transfer and charge transport
C. Untiedt (18.02.2011)
Universidad de Alicante, Departamento de Física Aplicada, Alicante, Spain
The ultimate limit in nano: Atomic contacts
F. R. Wagner (02.03.2011)
Max-Planck-Institut für chemische Physik fester Stoffe, Dresden, Germany
Extracting chemical information from reduced density matrices
A. Hoffmann (04.03.2011)
Argonne National Laboratory, Materials Science Division, Argonne, USA
Pure spin currents: Discharging spintronics
A. Quesada (07.03.2011)
Lawrence Berkeley National Laboratory, National Center for Electron Microscopy, Berkeley,
USA
The magnetic stripe phase in Fe/Ni/Cu(100): Chirality and reversible transition
D. Bäuerle (23.03.2011)
Johannes Kepler Universität, Institut für Angewandte Physik, Linz, Austria
Laser processing and chemistry: Applications in nanopatterning, material synthesis and
biotechnology
L. Chioncel (13.04.2011)
Universität Augsburg, Institut für Physik, Augsburg, Germany
Electronic correlations in magnetic half-metals
T. Seideman (19.04.2011)
Northwestern University, Department of Chemistry, Evanston, USA
Toward coherent control in the nanostructure
S. Strehle (21.04.2011)
Harvard University, School of Engineering and Applied Sciences, Cambridge, USA
Semiconductor nanowires - a versatile platform for future electronics
B. Hjörvarsson (29.04.2011)
Uppsala University, Department of Physics and Astronomy, Uppsala, Sweden
Size and order matters
87

Institute seminars Scientific events
Z. Q. Qiu (13.05.2011)
University of California at Berkeley, Department of Physics, Berkeley, USA
A study of antiferromagnetic/ferromagnetic systems using x-ray magnetic dichroism
P. Rinke (17.05.2011)
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany
Challenges in computational electronic structure theory - from small molecules to felectrons
in solids
J. Heitmann (19.05.2011)
Technische Universität Bergakademie Freiberg, Institut für Angewandte Chemie, Freiberg,
Germany
Nanocrystalline materials-optimization of thin film properties
J. Jur (20.05.2011)
North Carolina State University, Department of Textile Engineering, Chemistry and Science,
Raleigh, USA
Nanoscale inorganic modification of polymer fiber templates
E. Krotscheck (26.05.2011)
Institut für Theoretische Physik, Johannes Kepler Universität, Linz, Austria
A microscopic view of many-body systems: Strong interactions, structure and dynamics
D. R. Roy (09.06.2011)
S. V. National Institut of Technology, Department of Applied Physics, Surat, India
Physics and chemistry of cluster: A density functional theory approach
C. Hwang (16.06.2011)
Korea Reserach Institute of Standards and Science, Daejeon, Republic of Korea
Magnetism of Fe overlayers on Cu(001): Do we understand the magnetism of iron?
A. Kakizaki (23.06.2011)
University of Tokyo, Institute of Solid State Physics, Chiba, Japan
Spin-split electronic structures of magnetic and non-magnetic surfaces observed by spinand
angle-resolved photoelectron spectroscopy (SARPES)
B. Heinrich (30.06.2011)
Simon Fraser University, Physics Department, Burnaby, Canada
Spin pumping at metallic and insulator ferromagnet/normal metal interfaces
H. Metiu (05.07.2011)
University of California at Santa Barbara, Department of Chemistry and Biochemistry, Santa
Barbara, USA
Doped oxides as catalysts for methane activation
W. Metzner (27.07.2011)
Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany
Functional renormalization group approach to correlated fermion systems
X. Jin (29.07.2011)
Fudan University, Physics Department, Shanghai, PR China
Unveiling the intrinsic origin of the anomalous Hall effect
88

Scientific events Institute seminars
A. Schindlmayr (02.08.2011)
Universität Paderborn, Department Physik, Paderborn, Germany
Electronic excitations in itinerant ferromagnets from first principles
A. G. Eguiluz (08.08.2011)
University of Tennessee, Department of Physics, Knoxville, USA
The density-response function and some of the physics we can extract from it: neutral
electronic excitations and downfolded Hamiltonians for complex transition-metal oxides
E. Kogan (17.08.2011)
Bar-Ilan University, Department of Physics, Ramat-Gan, Israel
RKKY interaction in graphene
T. Nakagawa (31.08.2011)
Institute for Molecular Science, Department of Materials Molecular Science, Aichi, Japan
Threshold photoemission magnetic circular dichroism and its application to domain imaging
A. Caviglia (01.09.2011)
Universität Hamburg, MPSD-CFEL, Hamburg, Germany
Electronic phase control in complex oxide heterostructures
S. Suga (19.09.2011)
Osaka University, Graduate School of Engineering Science, Osaka, Japan
Progress of photoelectron spectroscopy in hard x-ray and low hν below 11.7 eV
P. Jena (27.09.2011)
Virginia Commonwealth University, Department of Physics, Richmond, USA
Magnetism at the nanoscale
H. Elmers (29.09.2011)
Johannes-Gutenberg-Universität Mainz, Institut für Physik, Mainz, Germany
Insights from x-ray magnetic circular dichroism: The electronic structure of intermetallic
compounds
M. Ghidini (06.10.2011)
University of Cambridge, Department of Materials Science, Cambridge, UK, and University
of Parma, Department of Physics, Parma, Italy
Electrically driven magnetic reversal with no applied magnetic field
G. Katsaros (12.10.2011)
Leibniz-Institut für Festkörper-und Werkstoffforschung, Institut für Integrative Nanowissenschaften,
Dresden, Germany
Single-hole transistors made out of SiGe self-assembled quantum dots
S. Kurth (13.10.2011)
Universidad del Pais Vasco, Departamento de Fisica de Materiales, San Sebastian, Spain
The derivative discontinuity in transport: Towards a density functional description of
Coulomb blockade and Kondo effect
J. Lindner (19.10.2011)
Universität Duisburg-Essen, Fakultät für Physik and Center for NanoIntegration (CeNIDE),
Duisburg, Germany
Magnetic resonance in nanostructures: Experimental approaches for single structure investigations
89

SFB Colloquia Scientific events
SFB Colloquia
B. Keimer (02.12.2010)
Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany
SFB 762 Colloquium: Control of collective electronic instabilities in nickelate superlattices
R. Pentcheva (27.01.2011)
Ludwig-Maximilians-Universität München, Department für Geo- und Umweltwissenschaften,
München, Germany
SFB 762 Colloquium: Tailoring the electronic reconstruction at oxide surfaces and interfaces
G. Rijnders (14.04.2011)
University of Twente, Faculty of Science and Technology, Enschede, The Netherlands
SFB 762 Colloquium: High mobility interface electron gas by defect engineering in oxide
heterostructures
Ring Lectures Nano-IMPRS
I. Vrejoiu (03.11.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Pulsed laser deposition of functional perovskite thin films and superlattices: Properties and
domain structures of ferroelectrics (part I)
J. K. Dewhurst (04.11.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Introduction to many-body theory (part III)
C. Etz (08.11.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Magnetism at the nanoscale and magneto-optical effects (part II)
I. Vrejoiu (10.11.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Pulsed laser deposition of functional perovskite thin films and superlattices: Properties and
domain structures of ferroelectrics (part II)
J. K. Dewhurst (11.11.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Introduction to many-body theory (part IV)
A. Sanna (16.11.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Theory of superconductivity (part I)
M. Becker (18.11.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Raman spectroscopy: From physical principles to applications in solid state physics and
molecular chemistry (part I)
A. Sanna (23.11.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Theory of superconductivity (part II)
90

Scientific events Ring Lectures Nano-IMPRS
I. Vrejoiu (24.11.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Pulsed laser deposition of functional perovskite thin films and superlattices: Properties and
domain structures of ferroelectrics (part III)
M. Becker (25.11.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Raman spectroscopy: from physical principles to applications in solid state physics and
molecular chemistry (part II)
I. Vrejoiu (01.12.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Pulsed-laser deposition of functional perovskite thin films and superlattices; ferroelectrics
(properties, domain structures ...) (part IV)
J. Henk (02.12.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Photoelectron spectroscopy (UPS, XPS, 2PPE) - experimental and theoretical approach
W. Widdra (07.12.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Vibrations in bulks and at surfaces (part I)
O. Breitenstein (08.12.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Influence of dark current - voltage characteristics of solar cells on their efficiency (part I)
A. Winkelmann (09.12.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Spin-resolved multi-photon photoemission
O. Breitenstein (10.12.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Influence of dark current - voltage characteristics of solar cells on their efficiency (part II)
W. Widdra (14.12.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Vibrations in bulks and at surfaces (part II)
O. Breitenstein (15.12.2010)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Influence of dark current - voltage characteristics of solar cells on their efficiency (part III)
G. Seifert (16.12.2010)
Martin-Luther-Universität Halle-Wittenberg, Halle
Structural modification of metal-glass nanocomposites by femtosecond laser pulses and dc
electric fields
M. Hellgren and M. Odashima (24.01.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Introduction to DFT (part I)
91

Ring Lectures Nano-IMPRS Scientific events
M. Hellgren and M. Odashima (25.01.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Introduction to DFT (part II)
M. Hellgren and M. Odashima (26.01.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Introduction to DFT (part III)
M. Hellgren and M. Odashima (27.01.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Introduction to DFT (part IV)
W. Widdra and K. Schindler (06.04.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Photoelectron spectroscopy: basics and applications to semiconductor surfaces
M. Becker (13.04.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Lab tour for last semester’s lecture on Raman spectroscopy
W. Hergert (20.04.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Symmetry in solid state physics (application of group theory) (part I)
W. Hergert (27.04.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Symmetry in solid state physics (application of group theory) (part II)
S. Stepanow (03.05.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Introduction to quantum electrodynamics (part I)
S. Stepanow (10.05.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Introduction to quantum electrodynamics (part II)
A. Moskalenko (18.05.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Ultrafast dynamics in nanostructures (part I)
A. Moskalenko (25.05.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Ultrafast dynamics in nanostructures (part II)
M. Stölzer (01.06.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
The International System of Units - history and actual trends
A. Ernst (08.06.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Topological insulators (part I)
A. Ernst (15.06.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Topological insulators (part II)
92

Scientific events Visiting groups
J. Berakdar (22.06.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Entanglement and quantum information (part I)
J. Berakdar (29.06.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Entanglement and quantum information (part II)
K. Zakeri Lori (06.07.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle
Magnetic interactions and couplings
D. Sander (13.07.2011)
Max-Planck-Institut für Mikrostrukturphysik, Halle
The use of electrons in microscopy
G. Seifert (20.07.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Lasers and optics, laser-matter-interaction, nanoparticles in laser field (part I)
G. Seifert (27.07.2011)
Martin-Luther-Universität Halle-Wittenberg, Halle
Lasers and optics, laser-matter-interaction, nanoparticles in laser field (part II)
Visiting groups
55 high-school students (11th grade) and two teachers from the “Francisceum” in Zerbst,
Germany
Halle, Germany, November 18, 2010
Visit of 13 scientists from Kasan University (Russia)
Halle, Germany, November 24, 2010
Lab Tour for 6 participants of the DFG initiative “Physik in Industrie und Wirtschaft - ein Tag
vor Ort”
Halle, Germany, November 29, 2010
16 visitors from the Hochschule für Technik, Wirtschaft und Kultur (HTWK) Leipzig
Halle, Germany, March 25, 2011
Visit of a delegation from the Chinese Adcademy of Sciences
Halle, Germany, May 20, 2011
31 students of the Schule des Zweiten Bildungsweges, Kolleg und Abendgymnasium Halle
Halle, Germany, June 30, 2011
Events for the public at large
Girls’ Day - Mädchenzukunftstag
Halle, Germany, April 14, 2011
93

University lectures Scientific events
10. Lange Nacht der Wissenschaften
Halle, Germany, July 01, 2011
University lectures
Breitenstein, O.
Moderne Methoden der Solarzellencharakterisierung
Martin-Luther-Universität Halle-Wittenberg, Halle
summer 11, 2 semester hours
Ernst, A.
Lecture “Computational Physik”
Martin-Luther-Universität Halle-Wittenberg, Halle
winter 10/11, 2 semester hours
Ernst, A.
Exercises “Computational Physik”
Martin-Luther-Universität Halle-Wittenberg, Halle
winter 10/11, 2 semester hours
Ernst, A.
Theorie des Magnetismus
Martin-Luther-Universität Halle-Wittenberg, Halle
summer 11, 2 semester hours
Hesse, D., S. Ebbinghaus
Grundlegende Aspekte der Festkörperchemie und Materialwissenschaften
Martin-Luther-Universität Halle-Wittenberg, Halle
winter 10/11, 2 semester hours
Reiche, M., M. Kittler
Festkörperphysik
Universität Cottbus, Cottbus
winter 10/11, 4 semester hours
Werner, P.
Einführung in die Elektronenmikroskopie
Martin-Luther-Universität Halle-Wittenberg, Halle
summer 11, 2 semester hours
Widdra, W., K. Zakeri Lori
Einführung zur Physik der Oberflächen und Nanostrukturen
Martin-Luther-Universität Halle-Wittenberg, Halle
winter 10/11, 3 semester hours
94

Publications and presentations
Journals and books
1 Abdelouahed, S. and J. Henk.
Strong effect of substrate termination on Rashba spin-orbit splitting: Bi on BaTiO3(001)
from first principles.
Physical Review B 82 (19), 193411/1–4 (2010).
2 Alexe, M. and D. Hesse.
Tip-enhanced photovoltaic effects in bismuth ferrite.
Nature Communications 2, 256/1–5 (2011).
3 Appel, H. and E. K. U. Gross.
Time-dependent natural orbitals and occupation numbers.
Europhysics Letters 92 (10), 23001/1–5 (2010).
4 Arguirov, T., C. Wenger, M. Lukosius, T. Mchedlidze, M. Reiche, and M. Kittler.
Silicon based light emitter utilizing tunnel injection of excess carriers via MIS structure.
Physica Status Solidi C 8 (4), 1302–1306 (2011).
5 Bachmann, J., A. Zolotaryov, O. Albrecht, S. Goetze, A. Berger, D. Hesse, D. Novikov,
and K. Nielsch.
Stoichiometry of nickel oxide films prepared by ALD.
Chemical Vapor Deposition 17 (7-9), 177–180 (2011).
6 Bauer, U., M. Dabrowski, M. Przybylski, and J. Kirschner.
Complex anisotropy and magnetization reversal on stepped surfaces probed by the
magneto-optical Kerr effect.
Journal of Magnetism and Magnetic Materials 323 (11), 1501–1508 (2011).
7 Bauer, U., M. Dabrowski, M. Przybylski, and J. Kirschner.
Experimental confirmation of quantum oscillations of magnetic anisotropy in
Co/Cu(001).
Physical Review B 84 (14), 144433/1–5 (2011).
8 Bayreuther, G.
Magnetic properties.
In: Handbook of Metrology and Testing, 2nd Edition, Eds. H. Czichos, T. Saito, and
L. S. Smith. Springer, Berlin, Germany (2011).
9 Becker, M., G. Sarau, and S. H. Christiansen.
Sub-micrometer scale characterization of solar silicon by micro-Raman spectroscopy.
In: Mechanical stress on the nanoscale: Simulation, material systems and characterization
techniques, Eds. M. Hanbücken, P. Müller, and R. B. Wehrspohn, 299–332.
Wiley-VCH, Weinheim, Germany (2011).
95

Journals and books Publications and presentations
96
10 Bekenov, L. V., V. N. Antonov, S. A. Ostanin, A. N. Yaresko, I. V. Maznichenko,
W. Hergert, I. Mertig, and A. Ernst.
Electronic and magnetic properties of (Zn1−xVx)O diluted magnetic semiconductors
elucidated from x-ray magnetic circular dichroism at V L2,3 edges and first-principles
calculations.
Physical Review B 84 (13), 134421/1–8 (2011).
11 Berdot, T., A. Hallal, L. Tati Bismaths, L. Joly, P. Dey, J. Henk, M. Alouani, and W. Weber.
Effect of submonolayer MgO coverages on the electron-spin motion in Fe(001): Experiment
and theory.
Physical Review B 82 (17), 172407/1–4 (2010).
12 Birajdar, B. I., A. Chopra, M. Alexe, and D. Hesse.
Crystal defects and cation ordering domains in epitaxial PbSc0.5Ta0.5O3 relaxor ferroelectric
thin films investigated by high resolution transmission electron microscopy.
Acta Materialia 59 (10), 4030–4042 (2011).
13 Bisio, F., A. Winkelmann, C.-T. Chiang, H. Petek, and J. Kirschner.
Band structure effects in above threshold photoemission.
Journal of Physics: Condensed Matter 23 (8), 485002/1–5 (2011).
14 Bohley, C., J.-M. Wagner, C. Pfau, P.-T. Miclea, and S. Schweizer.
Raman spectra of barium halides in orthorhombic and hexagonal symmetry: An ab
initio study.
Physical Review B 83 (2), 024107/1–6 (2011).
15 de Boor, J., D. S. Kim, X. Ao, D. Hagen, A. Cojocaru, H. Föll, and V. Schmidt.
Temperature and structure size dependence of the thermal conductivity of porous
silicon.
Europhysics Letters 96 (1), 16001/1–6 (2011).
16 de Boor, J. and V. Schmidt.
Efficient thermoelectric van der Pauw measurements.
Applied Physics Letters 99 (2), 022102/1–3 (2011).
17 Borschel, C., S. Spindler, D. Lerose, A. Bochmann, S. H. Christiansen, S. Nietzsche,
M. Oertel, and C. Ronning.
Permanent bending and alignment of ZnO nanowires.
Nanotechnology 22 (18), 185307/1–9 (2011).
18 Bose, P., P. Zahn, I. Mertig, and J. Henk.
Correlating transmission and local electronic structure in planar junctions: A tool for
analyzing transport calculations.
Physical Review B 83 (17), 174451/1–7 (2011).
19 Bose, P., P. Zahn, I. Mertig, and J. Henk.
Spin polarization in photoelectron spectroscopy from antiferromagnets: Cr films on
Fe(110) from first principles.
Journal of Electron Spectroscopy and Related Phenomena 182 (3), 97–102 (2010).
20 Böttcher, D., A. Ernst, and J. Henk.
Atomistic magnetization dynamics in nanostructures based on first principles calculations:
Application to Co nanoislands on Cu(111).
Journal of Physics: Condensed Matter 23 (29), 296003/1–8 (2011).

Publications and presentations Journals and books
21 Breitenstein, O., J. Bauer, K. Bothe, W. Kwapil, B. Lausch, U. Rau, M. Schneemann,
M. C. Schubert, J.-M. Wagner, and W. Warta.
Understanding junction breakdown in multicrystalline solar cells.
Journal of Applied Physics 109 (7), 071101/1–10 (2011).
22 Breitenstein, O.
Lock-in thermography for investigating solar cells and materials.
Quantitative InfraRed Thermography Journal 7 (2), 147–165 (2010).
23 Breitenstein, O.
Nondestructive local analysis of current-voltage characteristics of solar cells by lock-in
thermography.
Solar Energy Materials and Solar Cells 95 (10), 2933–2936 (2011).
24 Brovko, O. O., P. A. Ignatiev, and V. S. Stepanyuk.
Confined bulk states as a long-range sensor for impurities and a transfer channel for
quantum information.
Physical Review B 83 (12), 125415/1–4 (2011).
25 Buchwald, R., S. Köstner, F. Dreckschmidt, and H.-J. Möller.
Investigation of defects in solar cells and wafers by means of magnetic measurements.
Solid State Phenomena 178-179, 331–340 (2011).
26 Buczek, P., A. Ernst, and L. M. Sandratskii.
Interface electronic complexes and Landau damping of magnons in ultrathin magnets.
Physical Review Letters 106 (15), 157204/1–4 (2011).
27 Cangi, A., D. Lee, P. Elliott, K. Burke, and E. K. U. Gross.
Electronic structure via potential function approximation.
Physical Review Letters 106 (23), 236404/1–4 (2011).
28 Casula, M., M. Calandra, G. Profeta, and F. Mauri.
Intercalant and intermolecular phonon assisted superconductivity in K-doped picene.
Physical Review Letters 107 (13), 137006/1–5 (2011).
29 Chen, X., A. Berger, M. Ge, S. Hopfe, N. Dai, U. Gösele, S. Schlecht, and M. Steinhart.
Silica nanotubes by templated thermolysis of silicon tetraacetate.
Chemistry of Materials 23 (13), 3129–3131 (2011).
30 Chenga, H. J., K. Lippe, E. Kroke, J. Wagler, G. W. Fester, Y. L. Li, M. R. Schwarz,
T. Saplinova, S. Herkenhoff, V. Ischenko, and J. Woltersdorf.
Sol-gel derived Si/C/O/N-materials: Molecular model compounds, xerogels and
porous ceramics.
Applied Organometallic Chemistry 25 (10), 735–747 (2011).
31 Choi, H., S. Hong, Y. S. Kim, M. Kim, T.-H. Sung, H. Shin, and K. No.
Observation of mechanical fracture and corresponding domain structure changes of
polycrystalline PbTiO3 nanotubes.
Physica Status Solidi RRL 5 (2), 59–61 (2011).
32 Chong, Y. T., E. M. Y. Yau, K. Nielsch, and J. Bachmann.
Direct atomic layer deposition of ternary ferrites with various magnetic properties.
Chemistry of Materials 22 (24), 6506–6508 (2010).
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33 Chong, Y. T., E. M. Y. Yau, Y. Yang, M. Zacharias, D. Görlitz, K. Nielsch, and J. Bachmann.
Superparamagnetic behavior in cobalt iron oxide nanotube arrays by atomic layer
deposition.
Journal of Applied Physics 110 (4), 043930/1–6 (2011).
34 Cojocaru, A., J. Carstensen, J. de Boor, D. S. Kim, V. Schmidt, and H. Föll.
Production and investigation of porous Si-Ge structures for thermoelectric applications.
ECS Transactions 33 (16), 193–202 (2011).
35 Concas, G., J. K. Dewhurst, A. Sanna, S. Sharma, and S. Massidda.
Anisotropic exchange interaction between nonmagnetic europium cations in Eu2O3.
Physical Review B 84 (1), 014427/1–8 (2011).
36 Dadwal, U., A. Kumar, R. Scholz, M. Reiche, P. Kumar, G. Boehm, M. C. Amann, and
R. Singh.
Blistering study of H-implanted InGaAs for potential heterointegration applications.
Semiconductor Science and Technology 26 (8), 085032/1–5 (2011).
37 Das Kanungo, P., R. Koegler, N. D. Zakharov, P. Werner, R. Scholz, and W. Skorupa.
Characterization of structural changes associated with doping silicon nanowires by ion
implantation.
Crystal Growth & Design 11 (7), 2690–2694 (2011).
38 Dochev, D., V. Desmaris, A. Pavolotsky, D. Meledin, Z. Lai, A. Henry, E. Janzén, E. Pippel,
J. Woltersdorf, and V. Belitsky.
Growth and characterization of epitaxial ultra-thin NbN films on 3C-SiC/Si substrate
for terahertz applications.
Superconductor Science and Technology 24 (3), 035016/1–6 (2011).
39 Dubrovskii, V. G., G. E. Cirlin, N. V. Sibirev, F. Jabeen, J. C. Harmand, and P. Werner.
New mode of vapor-liquid-solid nanowire growth.
Nano Letters 11 (3), 1247–1253 (2011).
40 Eichenberg, B., S. Dobmann, H. Wunderlich, A. Seilmeier, L. E. Vorobjev, D. A. Firsov,
V. Panevin, and A. A. Tonkikh.
Intraband spectroscopy of excited quantum dot levels by measuring photoinduced
currents.
Physica E 43 (6), 1162–1165 (2011).
41 Eisenhawer, B., V. Sivakov, A. Berger, and S. H. Christiansen.
Growth of axial SiGe heterostructures in nanowires using pulsed laser deposition.
Nanotechnology 22 (30), 305604/1–8 (2011).
42 Elsayed, M., R. Krause-Rehberg, O. Moutanabbir, W. Anwand, S. Richter, and C. Hagendorf.
Cu diffusion-induced vacancy-like defects in freestanding GaN.
New Journal of Physics 13 (1), 013029/1–12 (2011).
43 Eremeev, S. V., G. Bihlmayer, M. Vergniory, Y. M. Koroteev, T. V. Menshchikova, J. Henk,
A. Ernst, and E. V. Chulkov.
Ab initio electronic structure of thallium-based topological insulators.
Physical Review B 83 (20), 205129/1–8 (2011).

Publications and presentations Journals and books
44 Etz, C., A. Vernes, and P. Weinberger.
Magneto-optical properties of Co/Ir superstructures on Ir(111).
Physical Review B 84 (1), 014419/1–7 (2011).
45 Floris, A., S. de Gironcoli, E. K. U. Gross, and M. Cococcioni.
Vibrational properties of MnO and NiO from DFT + U-based density functional perturbation
theory.
Physical Review B 84 (16), 161102(R)/1–4 (2011).
46 Frömter, R., S. Hankemeier, H. P. Oepen, and J. Kirschner.
Optimizing a low-energy electron diffraction spin-polarization analyzer for imaging of
magnetic surface structures.
Review of Scientific Instruments 82 (3), 033704/1–12 (2011).
47 Gao, X. S., F. Xue, M. H. Qin, J. M. Liu, B. J. Rodriguez, L. F. Liu, M. Alexe, and D. Hesse.
Bubble polarization domain patterns in periodically ordered epitaxial ferroelectric
nanodot arrays.
Journal of Applied Physics 110 (5), 052006/1–5 (2011).
48 Gerhard, L. and A. Ernst.
Magnetoelektrische Kopplung an Metalloberflächen.
Physik in unserer Zeit 42 (2), 61–62 (2011).
49 Gerhard, L., T. K. Yamada, T. Balashov, A. F. Takacs, R. J. H. Wesselink, M. Däne,
M. Fechner, S. A. Ostanin, A. Ernst, I. Mertig, and W. Wulfhekel.
Magnetoelectric coupling at metal surfaces.
Nature Nanotechnology 5 (11), 792–797 (2010).
50 Gerhard, L., T. K. Yamada, T. Balashov, A. F. Takácz, R. J. H. Wesselink, M. Däne,
M. Fechner, S. A. Ostanin, A. Ernst, I. Mertig, and W. Wulfhekel.
Electrical control of the magnetic state of Fe.
IEEE Transactions on Magnetics 47 (6), 1619–1622 (2011).
51 Giebels, F., H. Gollisch, R. Feder, F. O. Schumann, C. Winkler, and J. Kirschner.
Spin-dependent two-electron emission from ferromagnetic Fe(001).
Physical Review B 84 (16), 165421/1–18 (2011).
52 Gierz, I., J. Henk, H. Höchst, C. R. Ast, and K. Kern.
Illuminating the dark corridor in graphene: Polarization dependence of angle-resolved
photoemission spectroscopy on graphene.
Physical Review B 83 (12), 121408(R)/1–4 (2011).
53 Gradhand, M., D. V. Fedorov, F. Pientka, P. Zahn, I. Mertig, and B. L. Györffy.
Calculating the Berry curvature of Bloch electrons using the KKR method.
Physical Review B 84 (7), 075113/1–12 (2011).
54 Gradhand, M., D. V. Fedorov, F. Pientka, P. Zahn, I. Mertig, and B. L. Györffy.
Extrinsic and intrinsic contributions to the spin Hall effect of alloys.
Physical Review Letters 106 (5), 056601/1–4 (2011).
55 Gradhand, M., D. V. Fedorov, P. Zahn, and I. Mertig.
Skew scattering mechanism by an ab initio approach: Extrinsic spin Hall effect in noble
metals.
Solid State Phenomena 168-169, 27–30 (2011).
99

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56 Gu, D., H. Baumgart, K. Tapily, P. Shrestha, G. Namkoong, X. Ao, and F. Müller.
Precise control of highly ordered arrays of nested semiconductor/metal nanotubes.
Nano Research 4 (2), 164–170 (2011).
57 Güder, F., Y. Yang, S. Goetze, A. Berger, R. Scholz, D. Hiller, D. Hesse, and M. Zacharias.
Toward discrete multilayered composite structures: Do hollow networks form in a
polycrystalline infinite nanoplane by the Kirkendall effect?
Chemistry of Materials 23 (20), 4445–4451 (2011).
58 Gundel, P., M. C. Schubert, H. Friedemann D., W. Kwapil, W. Warta, G. Martinez-
Criado, M. Reiche, and E. Weber.
Impact of stress on the recombination at metal precipitates in silicon.
Journal of Applied Physics 108 (10), 103707/1–5 (2010).
59 Hähnel, A., M. Reiche, O. Moutanabbir, H. Blumtritt, H. Geisler, J. Hoentschel, and
H.-J. Engelmann.
Nano-beam electron diffraction evaluation of strain behaviour in nano-scale patterned
strained silicon-on-insulator.
Physica Status Solidi C 8 (4), 1319–1324 (2011).
60 Hallal, A., T. Berdot, P. Dey, L. Tati Bismaths, L. Joly, A. Bourzami, F. Scheurer, H. Bulou,
J. Henk, M. Alouani, and W. Weber.
Ultimate limit of electron-spin precession upon reflection in ferromagnetic films.
Physical Review Letters 107 (8), 087203/1–5 (2011).
61 Han, H., Y. S. Kim, M. Alexe, D. Hesse, and W. Lee.
Nanostructured ferroelectrics: Fabrication and structure-property relations.
Advanced Materials 23 (40), 4599–4613 (2011).
62 Henkel, C., S. Abermann, O. Bethge, G. Pozzovivo, P. Klang, M. Reiche, and E. Bertagnolli.
Ge p-MOSFETs with scaled ALD La2O3/ZrO2 gate dielectrics.
IEEE Transactions on Electron Devices 57 (12), 3295–3302 (2010).
63 Hillebrand, R., E. Pippel, D. Hesse, and I. Vrejoiu.
A study of intermixing in perovskite superlattices by simulation-supported cs-corrected
HAADF-STEM.
Physica Status Solidi A 208 (9), 2144–2149 (2011).
64 Hiller, D., S. Goetze, F. Munnik, M. Jivanescu, J. W. Gerlach, J. Vogt, E. Pippel, N. D.
Zakharov, A. Stesmanns, and M. Zacharias.
Nitrogen at the Si-nanocrystal/SiO2 interface and its influence on luminescence and
interface defects.
Physical Review B 82 (19), 195401/1–9 (2010).
65 Hiller, D., S. Goetze, and M. Zacharias.
Rapid thermal annealing of size-controlled Si nanocrystals: Dependence of interface
defect density on thermal budget.
Journal of Applied Physics 109 (5), 054308/1–5 (2011).
66 Himcinschi, C., I. Vrejoiu, T. Weißbach, V. Kannan, A. Talkenberger, C. Röder, S. Bahmann,
D. R. T. Zahn, A. A. Belik, D. Rafaja, and J. Kortus.
Raman spectra and dielectric function of BiCrO3: Experimental and first-principles
studies.
Journal of Applied Physics 110 (7), 073501/1–8 (2011).
100

Publications and presentations Journals and books
67 Hinsche, N. F., M. Fechner, P. Bose, S. A. Ostanin, J. Henk, I. Mertig, and P. Zahn.
Strong influence of complex band structure on tunneling electroresistance: A combined
model and ab initio study.
Physical Review B 82 (21), 214110/1–9 (2010).
68 Hinsche, N. F., I. Mertig, and P. Zahn.
Effect of strain on the thermoelectric properties of silicon: An ab initio study.
Journal of Physics: Condensed Matter 23 (29), 295502/1–10 (2011).
69 Höflich, K., R. B. Yang, A. Berger, G. Leuchs, and S. H. Christiansen.
The direct writing of plasmonic gold nanostructures by electron-beam-induced deposition.
Advanced Materials 23 (22-23), 2657–2661 (2011).
70 Hölzer, M., M. Fechner, S. A. Ostanin, and I. Mertig.
Ab initio study of magnetoelectricity in Fe/BaTiO3: The effects of n-doped perovskite
interfaces.
Journal of Physics: Condensed Matter 23 (45), 455902/1–6 (2011).
71 Huang, Z., N. Geyer, P. Werner, J. de Boor, and U. Gösele.
Metal-assisted chemical etching of silicon: A review.
Advanced Materials 23 (2), 285–308 (2011).
72 Huang, Z., L. F. Liu, and N. Geyer.
Quasi-radial growth of metal tube on Si nanowires template.
Nanoscale Research Letters 6, 165/1–8 (2011).
73 Ignatiev, P. A. and V. S. Stepanyuk.
Effect of the external electric field on surface states: An ab initio study.
Physical Review B 84 (7), 075421/1–7 (2011).
74 Ischenko, V., Y.-S. Jang, M. Kormann, P. Greil, N. Popovska, C. Zollfrank, and J. Woltersdorf.
The effect of SiC substrate microstructure and impurities on the phase formation in
carbide-derived carbon.
Carbon 49 (4), 1189–1198 (2011).
75 Jacob, D., K. Haule, and G. Kotliar.
Dynamical mean-field theory for molecular electronics: Electronic structure and transport
properties.
Physical Review B 82 (19), 195115/1–10 (2010).
76 Jacob, D. and J. J. Palacios.
Critical comparison of electrode models in density functional theory based quantum
transport calculations.
The Journal of Chemical Physics 134 (4), 044118/1–16 (2011).
77 Jia, C. L., K. W. Urban, M. Alexe, D. Hesse, and I. Vrejoiu.
Direct observation of continuous electric dipole rotation in flux-closure domains in
ferroelectric Pb(Zr,Ti)O3.
Science 331, 1420–1423 (2011).
78 Jia, C., A. Sukhov, P. P. Horley, and J. Berakdar.
Finite-size effects on the magnetoelectric response of field-driven ferroelectric/ferromagnetic
chains.
Journal of Physics: Conference Series 303 (1), 012061/1–6 (2011).
101

Journals and books Publications and presentations
79 Johann, F., A. Morelli, D. Biggemann, M. Arredondo, and I. Vrejoiu.
Epitaxial strain and electric boundary condition effects on the structural and ferroelectric
properties of BiFeO3 films.
Physical Review B 84 (9), 094105/1–10 (2011).
80 Johann, F., A. Morelli, and I. Vrejoiu.
Epitaxial BiFeO3 nanostructures fabricated by differential etching of BiFeO3 films.
Applied Physics Letters 99 (8), 082904/1–3 (2011).
81 Kalem, S., P. Werner, Ö. Arthursson, V. G. Talalaev, B. Nilsson, M. Hagberg, H. Frederiksen,
and U. Södervall.
Black silicon with high density and high aspect ratio nanowhiskers.
Nanotechnology 22 (23), 235307/1–8 (2011).
82 Kalem, S., P. Werner, M. Hagberg, B. Nilsson, V. G. Talalaev, Ö. Arthursson, H. Frederiksen,
and U. Södervall.
Microscopic Si whiskers.
Microelectronic Engineering 88 (8), 2593–2596 (2011).
83 Karamehmedović, M., R. Schuh, V. Schmidt, T. Wriedt, C. Matyssek, W. Hergert, A. Stalmashonak,
G. Seifert, and O. Stranik.
Comparison of numerical methods in near-field computation for metallic nanoparticles.
Optics Express 19 (9), 8939–8953 (2011).
84 Karolak, M., D. Jacob, and A. I. Lichtenstein.
Orbital Kondo effect in cobalt-benzene sandwich molecules.
Physical Review Letters 107 (14), 146604/1–5 (2011).
85 Kim, H., D.-W. Kim, and S.-H. Phark.
Transport behaviours and nanoscopic resistance profiles of electrically stressed
Pt/TiO2/Ti planar junctions.
Journal of Physics D 43 (50), 505305/1–5 (2010).
86 Ko, H., K. Ryu, H. Park, C. Park, D. Jeon, Y. K. Kim, J. Jung, D.-K. Min, Y. S. Kim, H. N.
Lee, Y. Park, H. Shin, and S. Hong.
High-resolution field effect sensing of ferroelectric charges.
Nano Letters 11 (4), 1428–1433 (2011).
87 Kögler, R., X. Ou, N. Geyer, P. Das Kanungo, D. Schwen, P. Werner, and W. Skorupa.
Acceptor deactivation in silicon nanowires analyzed by scanning spreading resistance
microscopy.
Solid State Phenomena 178-179, 50–55 (2011).
88 Kontermann, S., G. Willeke, and J. Bauer.
Electronic properties of nanoscale silver crystals at the interface of silver thick film
contacts on n-type silicon.
Applied Physics Letters 97 (19), 191910/1–3 (2010).
89 Krasilnik, Z. F., A. V. Novikov, D. N. Lobanov, K. E. Kudryavtsev, A. V. Antonov, S. V.
Obolenskiy, N. D. Zakharov, and P. Werner.
SiGe nanostructures with self-assembled islands for Si-based optoelectronics.
Semiconductor Science and Technology 26 (1), 014029/1–5 (2011).
102

Publications and presentations Journals and books
90 Kuch, W., K. Fukumoto, J. Wang, F. Nolting, C. Quitmann, and T. Ramsvik.
Thermal melting of magnetic stripe domains.
Physical Review B 83 (17), 172406/1–4 (2011).
91 Kuncser, V. and W. Keune.
Step-shape angular spin distribution in layered systems by 57 Fe Mössbauer spectroscopy:
A general treatment.
Journal of Magnetism and Magnetic Materials 323 (16), 2196–2201 (2011).
92 Langner, A., F. Müller, and U. Gösele.
Macroporous silicon.
In: Molecular- and Nano-Tubes, Eds. O. Hayden and K. Nielsch, 431–460. Springer,
New York, USA (2011).
93 Laref, A., E. Sasioglu, and I. Galanakis.
Exchange interactions, spin waves, and Curie temperature in zincblende half-metallic
sp-electron ferromagnets: The case of CaZ (Z = N, P, As, Sb).
Journal of Physics: Condensed Matter 23 (29), 296001/1–6 (2011).
94 Lee, J., A. Berger, L. Cagnon, U. Gösele, K. Nielsch, and J. Lee.
Disproportionation of thermoelectric bismuth telluride nanowires as a result of the
annealing process.
Physical Chemistry Chemical Physics 12 (46), 15247–15250 (2010).
95 Lee, S.-M., E. Pippel, and M. Knez.
Metal infiltration into biomaterials by ALD and CVD: A comparative study.
ChemPhysChem 12 (4), 791–798 (2011).
96 Lee, S.-M., J. Üpping, A. Bielawny, and M. Knez.
Structure-based color of natural petals discriminated by polymer replication.
ACS Applied Materials and Interfaces 3 (1), 30–34 (2011).
97 Lee, S.-M., V. Ischenko, E. Pippel, A. Masic, O. Moutanabbir, P. Fratzl, and M. Knez.
An alternative route towards metal-polymer hybrid materials prepared by vapor-phase
processing.
Advanced Functional Materials 21 (16), 3047–3055 (2011).
98 Li, J., M. Przybylski, Y. He, and Y. Z. Wu.
Experimental observation of quantum oscillations of perpendicular anisotropy in Fe
films on Ag(1,1,10).
Physical Review B 82 (21), 214406/1–6 (2010).
99 Li, J., M. Przybylski, F. Yildiz, X. L. Fu, and Y. Z. Wu.
In-plane spin reorientation transition in Fe/NiO bilayers on Ag(1,1,10).
Physical Review B 83 (9), 094436/1–5 (2011).
100 Li, J., G. Chen, Y. Z. Wu, E. Rotenberg, and M. Przybylski.
Quantum well states and oscillatory magnetic anisotropy in ultrathin Fe films.
IEEE Transactions on Magnetics 47 (6), 1603–1609 (2011).
101 Liu, L. F., Z. Huang, D. A. Wang, R. Scholz, and E. Pippel.
The fabrication of nanoporous Pt-based multimetallic alloy nanowires and their improved
electrochemical durability.
Nanotechnology 22 (10), 105604/1–6 (2011).
103

Journals and books Publications and presentations
102 Liu, L. F. and E. Pippel.
Low-platinum-content quaternary PtCuCoNi nanotubes with markedly enhanced oxygen
reduction activity.
Angewandte Chemie International Edition 50, 2729–2733 (2011).
103 Lowitzer, S., M. Gradhand, D. Ködderitzsch, D. V. Fedorov, I. Mertig, and H. Ebert.
Extrinsic and intrinsic contributions to the spin Hall effect of alloys.
Physical Review Letters 106 (5), 056601/1–4 (2011).
104 Lu, X. L., Y. S. Kim, S. Goetze, X. Li, S. Dong, P. Werner, M. Alexe, and D. Hesse.
Magnetoelectric coupling in ordered arrays of multilayered heteroepitaxial
BaTiO3/CoFe2O4 nanodots.
Nano Letters 11 (8), 3202–3206 (2011).
105 Martí, X., P. Ferrer, J. Herrero-Albillos, J. Narvaez, V. Holy, N. Barrett, M. Alexe, and
G. Catalan.
Skin layer of BiFeO3 single crystals.
Physical Review Letters 106 (23), 236101/1–4 (2011).
106 Mathwig, K., M. Geilhufe, F. Müller, and U. Gösele.
Bias-assisted KOH etching of macroporous silicon membranes.
Journal of Micromechanics and Microengineering 21 (3), 035015/1–4 (2011).
107 Mathwig, K., F. Müller, and U. Gösele.
Particle transport in asymmetrically modulated pores.
New Journal of Physics 13 (3), 033038/1–10 (2011).
108 Matyssek, C., J. Niegemann, W. Hergert, and K. Busch.
Computing electron energy loss spectra with the discontinuous Galerkin time-domain
method.
Photonics and Nanostructures - Fundamentals and Applications 9 (4), 367–373 (2011).
109 Meier, F., V. Petrov, H. Mirhosseini, L. Patthey, J. Henk, J. Osterwalder, and J. H. Dil.
Interference of spin states in photoemission from Sb/Ag(111) surface alloys.
Journal of Physics: Condensed Matter 23 (7), 072207/1–6 (2011).
110 Meyerheim, H. L., F. Klimenta, A. Ernst, K. Mohseni, S. A. Ostanin, M. Fechner, S. S.
Parihar, I. V. Maznichenko, I. Mertig, and J. Kirschner.
Structural secrets of multiferroic interfaces.
Physical Review Letters 106 (8), 087203/1–4 (2011).
111 Morelli, A., F. Johann, N. Schammelt, and I. Vrejoiu.
Ferroelectric nanostructures fabricated by focused-ion-beam milling in epitaxial
BiFeO3 thin films.
Nanotechnology 22 (26), 265303/1–6 (2011).
112 Moutanabbir, O., A. Hähnel, M. Reiche, W. Erfurth, A. Tarun, N. Hayazawa, S. Kawata,
F. Naumann, and M. Petzold.
Strain nano-engineering: SSOI as a playground.
ECS Transactions 35 (5), 43–50 (2011).
113 Moutanabbir, O., D. Isheim, D. N. Seidman, Y. Kawamura, and K. M. Itoh.
Ultraviolet-laser atom-probe tomographic three-dimensional atom-by-atom mapping
of isotopically modulated Si nanoscopic layers.
Applied Physics Letters 98 (1), 013111/1–3 (2011).
104

Publications and presentations Journals and books
114 Moutanabbir, O., M. Reiche, N. D. Zakharov, F. Naumann, and M. Petzold.
Observation of free surface-induced bending upon nanopatterning of ultrathin
strained silicon layer.
Nanotechnology 22 (4), 045701/1–5 (2011).
115 Moutanabbir, O., S. Senz, R. Scholz, M. Alexe, Y. S. Kim, E. Pippel, Y. Wang, C. Wiethoff,
T. Nabbefeld, F. Meyer zu Heringdorf, and M. Horn-von Hoegen.
Atomically smooth p-doped silicon nanowires catalyzed by aluminum at low temperature.
ACS Nano 5 (2), 1313–1320 (2011).
116 Moutanabbir, O.
Group-IV epitaxial quantum dots: Growth subtleties unveiled through stable isotope
nanoengineering.
Science of Advanced Materials 3 (3), 312–321 (2011).
117 Navirian, H. A., M. Herzog, J. Goldshteyn, W. Leitenberger, I. Vrejoiu, D. Khakhulin,
M. Wulff, R. Shayduk, P. Gaal, and M. Bargheer.
Shortening x-ray pulses for pump-probe experiments at synchrotrons.
Journal of Applied Physics 109 (12), 126104/1–3 (2011).
118 Negulyaev, N. N., V. S. Stepanyuk, W. Hergert, and J. Kirschner.
Electric field as a switching tool for magnetic states in atomic-scale nanostructures.
Physical Review Letters 106 (3), 037202/1–4 (2011).
119 Nepijko, S. A., A. Krasyuk, A. Oelsner, C. M. Schneider, and G. Schönhense.
Quantitative measurements of magnetic stray field dynamics of permalloy particles in
a photoemission electron microscopy.
Journal of Microscopy 242 (2), 216–220 (2011).
120 Nolte, P. W., D. Pergande, S. L. Schweizer, M. Geuss, R. Salzer, B. T. Makowski, M. Steinhart,
P. Mack, D. Hermann, K. Busch, C. Weder, and R. B. Wehrspohn.
Photonic crystal devices with multiple dyes by consecutive local infiltration of single
pores.
Advanced Materials 22 (42), 4731–4735 (2010).
121 Oka, H., K. Tao, S. Wedekind, G. Rodary, V. S. Stepanyuk, D. Sander, and J. Kirschner.
Spatially modulated tunnel magnetoresistance on the nanoscale.
Physical Review Letters 107 (18), 187201/1–4 (2011).
122 Otrokov, M. M., A. Ernst, V. V. Tugushev, S. A. Ostanin, P. Buczek, L. M. Sandratskii,
G. Fischer, W. Hergert, I. Mertig, V. M. Kuznetsov, and E. V. Chulkov.
Ab initio study of the magnetic ordering in Si/Mn digital alloys.
Physical Review B 84 (14), 144431/1–11 (2011).
123 Otrokov, M. M., A. Ernst, S. A. Ostanin, G. Fischer, P. Buczek, L. M. Sandratskii,
W. Hergert, I. Mertig, V. M. Kuznetsov, and E. V. Chulkov.
Intralayer magnetic ordering in Ge/Mn digital alloys.
Physical Review B 83 (15), 155203/1–6 (2011).
124 Otrokov, M. M., V. V. Tugushev, A. Ernst, S. A. Ostanin, V. M. Kuznetsov, and E. V.
Chulkov.
Magnetic ordering in digital alloys of group-IV semiconductors with 3d-transition metals.
Journal of Experimental and Theoretical Physics 112 (4), 626–636 (2011).
105

Journals and books Publications and presentations
125 Otto, M., M. Kroll, T. Käsebier, S.-M. Lee, M. Putkonen, R. Salzer, P. T. Miclea, and R. B.
Wehrspohn.
Conformal transparent conducting oxides on black silicon.
Advanced Materials 22 (44), 5035–5038 (2010).
126 Ou, X., N. Geyer, R. Kögler, P. Werner, and W. Skorupa.
Acceptor deactivation in individual silicon nanowires: From thick to ultrathin.
Applied Physics Letters 98 (25), 253103/1–3 (2011).
127 Pantel, D., S. Goetze, D. Hesse, and M. Alexe.
Room-temperature ferroelectric resistive switching in ultrathin Pb(Zr0.2Ti0.8)O3 films.
ACS Nano 5 (7), 6032–6038 (2011).
128 Phark, S.-H., J. Borme, A. Leon Vanegas, M. Corbetta, D. Sander, and J. Kirschner.
Direct observation of electron confinement in epitaxial graphene nanoislands.
ACS Nano 5 (10), 8162–8166 (2011).
129 Phark, S.-H., H. Kim, K.-M. Song, and D.-W. Kim.
Observation of barrier inhomogeneity in Pt/a-plane n-type GaN Schottky contacts.
Journal of the Korean Physical Society 58 (5), 1356–1360 (2011).
130 Piotrowski, M. J., P. Piquini, M. M. Odashima, and J. L. F. Da Silva.
Transition-metal 13-atom clusters assessed with solid and surface-biased functionals.
Journal of Chemical Physics 134 (13), 134105/1–6 (2011).
131 Pittalis, S., C. R. Proetto, A. Floris, A. Sanna, C. Bersier, K. Burke, and E. K. U. Gross.
Exact conditions in finite-temperature density-functional theory.
Physical Review Letters 107 (16), 163001/1–5 (2011).
132 Polok, M., D. V. Fedorov, A. Bagrets, P. Zahn, and I. Mertig.
Evaluation of conduction eigenchannels of an adatom probed by an STM tip.
Physical Review B 83 (24), 245426/1–5 (2011).
133 Pulamagatta, B., E. M. Y. Yau, I. Gunkel, T. Thurn-Albrecht, K. Schröter, D. Pfefferkorn,
J. Kressler, M. Steinhart, and W. H. Binder.
Block copolymer nanotubes by melt-infiltration of nanoporous aluminum oxide.
Advanced Materials 23 (6), 781–786 (2011).
134 Putkonen, M., A. Szeghalmi, E. Pippel, and M. Knez.
Atomic layer deposition of metal fluorides through oxide chemistry.
Journal of Materials Chemistry 21 (38), 14461–14465 (2011).
135 Qin, Y., A. Pan, L. F. Liu, O. Moutanabbir, R. B. Yang, and M. Knez.
Atomic layer deposition assisted template approach for electrochemical synthesis of
Au crescent-shaped half-nanotubes.
ACS Nano 5 (2), 788–794 (2011).
136 Qin, Y., Y. Yang, R. Scholz, E. Pippel, X. L. Lu, and M. Knez.
Unexpected oxidation behavior of Cu nanoparticles embedded in porous alumina
films produced by molecular layer deposition.
Nano Letters 11 (6), 2503–2509 (2011).
137 Rangel, T., A. Ferretti, P. E. Trevisanutto, V. Olevano, and G.-M. Rignanese.
Transport properties of molecular junctions from many-body perturbation theory.
Physical Review B 84 (4), 045426/1–5 (2011).
106

Publications and presentations Journals and books
138 Rangel-Kuoppa, V.-T., A. A. Tonkikh, N. D. Zakharov, P. Werner, and W. Jantsch.
C-V - and DLTS-investigations of pyramid-shaped Ge quantum dots embedded in ntype
silicon.
Solid State Phenomena 178-179, 72–75 (2011).
139 Ratschinski, I., H. S. Leipner, F. Heyroth, W. Fränzel, O. Moutanabbir, R. Hammer, and
M. Jurisch.
Indentation-induced dislocations and cracks in (0001) freestanding and epitaxial GaN.
Journal of Physics: Conference Series 281 (1), 012007/1–9 (2011).
140 Reiche, M., M. Kittler, R. Scholz, A. Hähnel, and T. Arguirov.
Structure and properties of dislocations in interfaces of bonded silicon wafers.
Journal of Physics: Conference Series 281 (1), 012017/1–10 (2011).
141 Reiche, M. and M. Kittler.
Structure and properties of dislocations in silicon.
In: Crystalline Silicon - Properties and Uses, Ed. S. Basu, 57–80. Intech, Rijeka (2011).
142 Riepe, S., I. E. Reis, W. Kwapil, M. A. Falkenberg, J. Schön, H. Behnken, J. Bauer,
D. Kreßner-Kiel, W. Seifert, and W. Koch.
Research on efficiency limiting defects and defect engineering in silicon solar cells -
results of the German research cluster SolarFocus.
Physica Status Solidi C 8 (3), 733–738 (2011).
143 Roy Chaudhuri, A., M. Arredondo, A. Hähnel, A. Morelli, M. Becker, M. Alexe, and
I. Vrejoiu.
Epitaxial strain stabilization of a ferroelectric phase in PbZrO3 thin films.
Physical Review B 84 (5), 054112/1–8 (2011).
144 Sakshath, S., S. V. Bhat, A. P. S. Kumar, D. Sander, and J. Kirschner.
Enhancement of uniaxial magnetic anistropy in Fe thin films grown on GaAs(001) with
an MgO underlayer.
Journal of Applied Physics 109 (7), 07C114/1–3 (2011).
145 Samsonenko, Y. B., G. E. Cirlin, A. I. Khrebtov, A. D. Bouravleuv, N. K. Polyakov, V. P.
Ulin, V. G. Dubrovskii, and P. Werner.
Study of processes of self-catalyzed growth of GaAs crystal nanowires by molecularbeam
epitaxy on modified Si (111) surfaces.
Semiconductors 45 (4), 431–435 (2011).
146 Sander, D. and J. Kirschner.
Nanomagnetism.
Public Service Review: Science & Technology 8, 60–61 (2010).
147 Sander, D. and J. Kirschner.
Non-linear magnetoelastic coupling in monolayers: Experimental challenges and theoretical
insights.
Physica Status Solidi B 248 (10), 2389–2397 (2011).
148 Sandratskii, L. M. and P. Mavropoulos.
Magnetic excitations and femtomagnetism of FeRh: A first principles study.
Physical Review B 83 (17), 174408/1–13 (2011).
107

Journals and books Publications and presentations
149 Sanna, A., F. Bernardini, G. Profeta, S. Sharma, J. K. Dewhurst, A. Lucarelli, L. Degiorgi,
E. K. U. Gross, and S. Massidda.
Theoretical investigation of optical conductivity in Ba(Fe1−xCox)2As2.
Physical Review B 83 (5), 054502/1–7 (2011).
150 Sarau, G., S. H. Christiansen, M. Holla, and W. Seifert.
Correlating internal stresses, electrical activity and defect structure on the micrometer
scale in EFG silicon ribbons.
Solar Energy Materials and Solar Cells 95 (8), 2264–2271 (2011).
151 Schichtel, N., C. Korte, D. Hesse, N. D. Zakharov, B. Butz, D. Gerthsen, and J. Janek.
On the influence of strain on ion transport: Microstructure and ionic conductivity of
nanoscale YSZ | Sc2O3 multilayers.
Physical Chemistry Chemical Physics 12 (43), 14596–14608 (2010).
152 Schmidt, V. and J. Kirschner.
Indium antimonide nanowires for future electronics.
Public Service Review: Science & Technology 9, 32–33 (2010).
153 Schmidt, A. B., M. Pickel, M. Donath, P. Buczek, A. Ernst, V. P. Zhukov, P. M. Echenique,
L. M. Sandratskii, E. V. Chulkov, and M. Weinelt.
Ultrafast magnon generation in an Fe film on Cu(100).
Physical Review Letters 105 (19), 19401/1–4 (2010).
154 Schuh, T., T. Balashov, T. Miyamachi, S.-Y. Wu, C. C. Kuo, A. Ernst, J. Henk, and
W. Wulfhekel.
Magnetic anisotropy and magnetic excitations in supported atoms.
Physical Review B 84 (10), 104401/1–5 (2011).
155 Schumann, F. O., R. S. Dhaka, G. van Riessen, Z. Wei, and J. Kirschner.
Surface state and resonance effects in electron-pair emission from Cu(111).
Physical Review B 84 (12), 125106/1–9 (2011).
156 Senichev, A. V., V. G. Talalaev, J. W. Tomm, N. D. Zakharov, B. V. Novikov, P. Werner,
and G. E. Cirlin.
Tunnel injection emitter structures with barriers comprising nanobridges.
Physica Status Solidi RRL 5 (10-11), 385–387 (2011).
157 Shallcross, S., S. Sharma, W. Landgraf, and O. Pankratov.
Electronic structure of graphene twist stacks.
Physical Review B 83 (15), 1–4 (2011).
158 Sharma, S., J. K. Dewhurst, A. Sanna, and E. K. U. Gross.
Boostrap approximation of the exchange-korrelation kernel of time-dependent
density-functional theory.
Physical Review Letters 107 (18), 186401/1–5 (2011).
159 Shayduk, R., H. Navirian, W. Leitenberger, J. Goldshteyn, I. Vrejoiu, M. Weinelt, P. Gaal,
M. Herzog, C. von Korff Schmising, and M. Bargheer.
Nanoscale heat transport studied by high-resolution time-resolved x-ray diffraction.
New Journal of Physics 13 (9), 093032/1–11 (2011).
160 Steingrube, S., O. Breitenstein, K. Ramspeck, S. Glunz, A. Schenk, and P. P. Altermatt.
Explanation of commonly observed shunt currents in c-Si solar cells by means of recombination
statistics beyond the Shockley-Read-Hall approximation.
Journal of Applied Physics 110 (1), 014515/1–10 (2011).
108

Publications and presentations Journals and books
161 Straube, H., O. Breitenstein, and J.-M. Wagner.
Thermal wave propagation in thin films on substrate: The time-harmonic thermal
transfer function.
Physica Status Solidi B 248 (9), 2128–2141 (2011).
162 Straube, H. and O. Breitenstein.
Estimation of heat loss in thermal wave experiments.
Journal of Applied Physics 109 (6), 064515/1–10 (2011).
163 Straube, H. and O. Breitenstein.
Infrared lock-in thermography through glass substrates.
Solar Energy Materials and Solar Cells 95 (10), 2768–2771 (2011).
164 Straube, H., M. Siegloch, A. Gerber, J. Bauer, and O. Breitenstein.
Illuminated lock-in thermography at different wavelengths for distinguishing shunts in
top and bottom layers of tandem solar cells.
Physica Status Solidi C 8 (4), 1339–1341 (2011).
165 Sulka, G. D., A. Brzózka, and L. F. Liu.
Fabrication of diameter-modulated and ultrathin porous nanowires in anodic aluminum
oxide templates.
Electrochimica Acta 56 (14), 4972–4979 (2011).
166 Szeghalmi, A., E. B. Kley, and M. Knez.
Theoretical and experimental analysis of the sensitivity of guided mode resonance
sensors.
Journal of Physical Chemistry C 114 (49), 21150–21157 (2010).
167 Szeghalmi, A., K. Sklarek, M. Helgert, R. Brunner, W. Erfurth, U. Gösele, and M. Knez.
Flexible replication technique for high-aspect-ratio nanostructures.
Small 6 (23), 2701–2707 (2010).
168 Thakur, A. and J. Berakdar.
Self-focusing and defocusing of twisted light in non-linear media.
Optics Express 18 (26), 27691/1–6 (2010).
169 Thamankar, R., H. L. Meyerheim, A. Ernst, S. A. Ostanin, I. V. Maznichenko, E. Soyka,
I. Mertig, and J. Kirschner.
Tilting, bending, and nonterminal sites in CO/Cu(001).
Physical Review Letters 106 (10), 106101/1–4 (2011).
170 Tonkikh, A. A., N. D. Zakharov, E. Pippel, and P. Werner.
Sb-modified growth of stacked Ge/Si(100) quantum dots.
Thin Solid Films 519 (11), 3669–3673 (2011).
171 Tonnerre, J.-M., M. Przybylski, M. Ragheb, F. Yildiz, H. C. N. Tolentino, L. Ortega, and
J. Kirschner.
Direct in-depth determination of a complex magnetic configuration in an exchangecoupled
bilayer with perpendicular and in-plane anisotropy.
Physical Review B 84 (10), 100407(R)/1–5 (2011).
172 Trushin, M., O. Vyvenko, T. Mchedlidze, M. Reiche, and M. Kittler.
Electrical characterization of silicon wafer bonding interfaces by means of voltage dependent
light beam and electron beam induced current and capacitance of Schottky
diodes.
Physica Status Solidi C 8, 1371–1376 (2011).
109

Journals and books Publications and presentations
173 Tsysar, K. M., D. I. Bazhanov, A. M. Saletsky, O. O. Brovko, and V. S. Stepanyuk.
Influence of hydrogen impurities on atomic and electronic structure of palladium
nanowires and nanocontacts.
Physical Review B 84 (8), 085457/1–8 (2011).
174 Tusche, C., M. Ellguth, A. A. Ünal, C.-T. Chiang, A. Winkelmann, A. Krasyuk, M. Hahn,
G. Schönhense, and J. Kirschner.
Spin resolved photoelectron microscopy using a two-dimensional spin-polarizing electron
mirror.
Applied Physics Letters 99 (3), 032505/1–3 (2011).
175 Uimonen, A.-M., E. Khosravi, A. Stan, G. Stefanucci, S. Kurth, R. van Leeuwen, and
E. K. U. Gross.
Comparative study of many-body perturbation theory and time-dependent density
functional theory in the out-of-equilibrium Anderson model.
Physical Review B 84 (11), 115103/1–10 (2011).
176 Ünal, A. A., C. Tusche, S. Ouazi, S. Wedekind, C.-T. Chiang, A. Winkelmann, D. Sander,
J. Henk, and J. Kirschner.
Hybridization between the unoccupied Shockley surface state and bulk electronic
states on Cu(111).
Physical Review B 84 (7), 073107/1–4 (2011).
177 Vakifahmetoglu, C., P. Colombo, S. M. Carturan, E. Pippel, and J. Woltersdorf.
Growth of one-dimensional nanostructures in porous polymer-derived ceramics by
catalyst-assisted pyrolysis. Part II: Cobalt catalyst.
Journal of the American Ceramic Society 93 (11), 3709–3719 (2010).
178 Vogel, A. T., J. de Boor, M. Becker, J. V. Wittemann, S. L. Mensah, P. Werner, and
V. Schmidt.
Ag-assisted CBE growth of ordered InSb nanowire arrays.
Nanotechnology 22 (1), 015605/1–6 (2011).
179 Vogel, A. T., J. de Boor, J. V. Wittemann, S. L. Mensah, P. Werner, and V. Schmidt.
Fabrication of high-quality InSb nanowire arrays by chemical beam epitaxy.
Crystal Growth & Design 11 (5), 1896–1900 (2011).
180 Vrejoiu, I., A. Morelli, F. Johann, and D. Biggemann.
Ordered 180 ◦ ferroelectric domains in epitaxial submicron structures.
Applied Physics Letters 99 (8), 082906/1–3 (2011).
181 Wang, D. A., L. F. Liu, Y. S. Kim, Z. P. Huang, D. Pantel, D. Hesse, and M. Alexe.
Fabrication and characterization of extended arrays of Ag2S/Ag nanodot resistive
switches.
Applied Physics Letters 98 (24), 243109/1–3 (2011).
182 Wang, D. A., L. F. Liu, F. Zhang, K. Tao, E. Pippel, and K. Domen.
Spontaneous phase and morphology transformations of anodized titania nanotubes
induced by water at room temperature.
Nano Letters 11 (9), 3649–3655 (2011).
183 Wang, D. A. and L. F. Liu.
Continuous fabrication of free-standing TiO2 nanotube array membranes with controllable
morphology for depositing interdigitated heterojunctions.
Chemistry of Materials 22 (24), 6656–6664 (2010).
110

Publications and presentations Journals and books
184 Wedekind, S., G. Rodary, J. Borme, S. Ouazi, Y. Nahas, M. Corbetta, H. Oka, D. Sander,
and J. Kirschner.
Switching fields of individual Co nanoislands.
IEEE Transactions on Magnetics 47 (10), 3351–3354 (2011).
185 Winkelmann, A. and M. Vos.
Site-specific recoil diffraction of backscattered electrons in crystals.
Physical Review Letters 106 (8), 085503/1–4 (2011).
186 Xiong, G., O. Moutanabbir, X. Huang, S. A. Paknejad, X. Shi, R. Harder, M. Reiche, and
I. K. Robinson.
Elastic relaxation in an ultrathin strained silicon-on-insulator structure.
Applied Physics Letters 99 (11), 114103/1–3 (2011).
187 Yavorsky, B. Y., N. F. Hinsche, I. Mertig, and P. Zahn.
Electronic structure and transport anisotropy of Bi2Te3 and Sb2Te3.
Physical Review B 84 (16), 165208//1–7 (2011).
188 Yu, S.-W., J. G. Tobin, J. C. Crowhurst, S. Sharma, J. K. Dewhurst, P. Olalde Velasco,
W. L. Lang, and W. J. Siekhaus.
f - f origin of the insulating state in uranium dioxide: X-ray absorption experiments and
first-principles calculations.
Physical Review B 83 (16), 165102/1–8 (2011).
189 Yurasov, D. V., M. N. Drozdov, V. Murel, V. Shaleev, N. D. Zakharov, and A. V. Novikov.
Usage of antimony segregation for selective doping of Si in molecular beam epitaxy.
Journal of Applied Physics 109 (11), 113533/1–7 (2011).
190 Zakeri Lori, K., Y. Zhang, J. Prokop, T.-H. Chuang, W. X. Tang, and J. Kirschner.
Magnon excitations in ultrathin Fe layers: The influence of the Dzyaloshinskii-Moriya
interaction.
Journal of Physics: Conference Series 303 (1), 012004/1–7 (2011).
191 Zhang, Y., P. A. Ignatiev, J. Prokop, I. Tudosa, T. R. F. Peixoto, W. X. Tang, K. Zakeri Lori,
V. S. Stepanyuk, and J. Kirschner.
Elementary excitations at magnetic surfaces and their spin dependence.
Physical Review Letters 106 (12), 127201/1–4 (2011).
192 Zhang, L., W. Fischer, E. Pippel, G. Hause, M. Brandsch, and M. Knez.
Receptor-mediated cellular uptake of nanoparticles: A switchable delivery system.
Small 7 (11), 1538–1541 (2011).
193 Zhang, Z., L. Zhang, S. Senz, and M. Knez.
Immobilization of apoferritin-templated seeds for Si nanowire growth.
Chemical Vapor Deposition 17 (4-6), 149–154 (2011).
194 Ziese, M., E. Pippel, E. Nikulina, M. Arredondo, and I. Vrejoiu.
Exchange coupling and exchange bias in La0.7Sr0.3MnO3-SrRuO3 superlattices.
Nanotechnology 22 (25), 254025/1–8 (2011).
195 Ziese, M., I. Vrejoiu, E. Pippel, A. Hähnel, E. Nikulina, and D. Hesse.
Orthorhombic-to-tetragonal transition of SrRuO3 layers in Pr0.7Ca0.3MnO3/SrRuO3 superlattices.
Journal of Physics D 44 (34), 345001/1–12 (2011).
111

Conference proceedings Publications and presentations
196 Ziese, M., I. Vrejoiu, E. Pippel, E. Nikulina, and D. Hesse.
Magnetic properties of Pr0.7Ca0.3MnO3/SrRuO3 superlattices.
Applied Physics Letters 98 (13), 132504/1–3 (2011).
197 Ziese, M. and I. Vrejoiu.
Anomalous and planar Hall effect of orthorhombic and tetragonal SrRuO3 layers.
Physical Review B 84 (10), 104413/1–8 (2011).
198 Zolotaryov, A., S. Goetze, J. Bachmann, D. Goerlitz, D. Hesse, and K. Nielsch.
Ferromagnetism and morphology of annealed Fe2O3/CoXOY /ZnO thin films.
Advanced Engineering Materials 13 (4), 330–335 (2011).
Conference proceedings
199 Birajdar, B. I., A. Chopra, M. Alexe, and D. Hesse.
Crystal defects and cation ordering domains in epitaxial PbSc0.5Ta0.5O3 relaxor ferroelectric
thin films investigated by high resolution transmission electron microscopy.
In: Proceedings International Conference on Electron Nanoscopy (εµ50) and XXXII Annual
Meeting of the Electron Microscope Society of India (EMSI), Ed. A. K. Mukhopadhyay,
111–113. EMSI, Hyderabad, India (2011).
200 de Boor, J. and V. Schmidt.
Complete characterization of thermoelectric materials by a combined van der Pauw
approach and the effect of radiation losses.
In: Materials Research Society Symposium Proceedings, Vol. 1314, 1–6 (2011).
201 Breitenstein, O., J. Bauer, K. Bothe, D. Hinken, W. Kwapil, J. Müller, M. C. Schubert,
and W. Warta.
Luminescence imaging versus lock-in thermography on solar cells and wafers.
In: Proceedings 26th European Photovoltaic Solar Energy Conference and Exhibition
(26th EU PVSEC), 1031–1038. Hamburg, Germany (2011).
202 Breitenstein, O., C. Schmidt, and F. Altmann.
Application of lock-in thermography to failure analysis in integrated circuits.
In: Proceedings MICROTHERM, 96–101. Technical University of Lodz, Lodz, Poland
(2011).
203 Breitenstein, O. and H. Straube.
Lock-in thermography investigation of solar modules.
In: Proceedings 26th European Photovoltaic Solar Energy Conference and Exhibition
(26th EU PVSEC), 1451–1453. Hamburg, Germany (2011).
204 Breitenstein, O.
Separate imaging of space charge and bulk recombination current distribution by lockin
thermography.
In: Proceedings 26th European Photovoltaic Solar Energy Conference and Exhibition
(26th EU PVSEC), 1179–1181. Hamburg, Germany (2011).
112

Publications and presentations Invited lectures
205 Herzog, M., W. Leitenberger, R. Shayduk, R. M. van der Veen, C. J. Milne, S. L. Johnson,
I. Vrejoiu, M. Alexe, D. Hesse, and M. Bargheer.
Transient X-ray reflectivity of epitaxial oxide superlattices investigated by femtosecond
X-ray diffraction.
In: Ultrafast Phenomena XVII - Proceedings of the 17th International Conference, Eds.
A. Taylor, M. Chergui, D. Jonas, E. Riedle, and R. Schoenlein, 290–292. Oxford University
Press, New York, USA (2011).
206 Lausch, D., M. Werner, O. Breitenstein, S. Swatek, J. Schneider, and C. Hagendorf.
Non-destructive p-n junction testing on thin film solar cells.
In: Proceedings 26th European Photovoltaic Solar Energy Conference and Exhibition
(26th EU PVSEC), 2784–2787. Hamburg, Germany (2011).
207 Oka, H., G. Rodary, S. Wedekind, P. A. Ignatiev, L. Niebergall, V. S. Stepanyuk,
D. Sander, and J. Kirschner.
New insights into nanomagnetism: Spin-polarized scanning tunneling microscopy and
spectroscopy studies.
In: Proceedings SPIE “Spintronics IV”, Eds. H.-J. M. Drouhin, J.-E. Wegrowe, and
M. Razeghi, Vol. 8100, 81000O/1–9. San Diego, USA (2011).
208 Rodriguez, B. J., X. S. Gao, L. F. Liu, W. Lee, I. I. Naumov, A. M. Bratkovsky, D. Hesse,
and M. Alexe.
Vortex polarization states in nanoferroelectrics.
In: Proceedings 2010 Conference on Optoelectronic and Microelectronic Materials and
Devices (COMMAD 2010), Ed. H. Tan, 107–108. IEEE, Piscataway, USA (2010).
209 Scheerschmidt, K.
Electron crystallography based on inverse dynamic scattering.
In: Proceedings XXII International Congress of Crystallography, MS79.P03. Madrid,
Spain (2011).
210 Tonkikh, A. A., N. D. Zakharov, V. G. Talalaev, A. V. Novikov, K. E. Kudryavtsev,
B. Fuhrmann, H. S. Leipner, and P. Werner.
Morphology and luminescence properties of Sb mediated Ge/Si quantum dots.
In: Proceedings 16th European Molecular Beam Epitaxy Workshop, 101. Alpe d’Huez,
France (2011).
Invited lectures
211 Abedi, A., N. T. Maitra, and E. K. U. Gross.
Exact factorization of the time-dependent electron-nuclear wave function.
20th International Laser Physics Workshop (LPHYS ’11), Sarajevo, Bosnia and Herzegovina.
11. - 15.07.2011.
212 Abedi, A., N. T. Maitra, and E. K. U. Gross.
Exact factorization of the time-dependent electron-nuclear wave function.
Ruprecht-Karls-Universität Heidelberg, Physikalisch-Chemisches Institut, Heidelberg,
Germany.
02.05.2011.
113

Invited lectures Publications and presentations
213 Alexe, M.
Domains and domain movement in nanoscale ferroelectrics.
International Symposium on Integrated Ferroelectrics, Cambridge, UK.
31.07. - 04.08.2011.
214 Alexe, M.
Fundamentals of multiferroics.
The 1st ESR Meeting COST-SIMUFER, Diepenbeek, Belgium.
21. - 23.03.2011.
215 Alexe, M.
Photovoltaic effects in multiferroic BiFeO3.
12th Conference of the European Ceramic Society (ECerS XII), Stockholm, Sweden.
19. - 23.06.2011.
216 Alexe, M.
Photovoltaic effects in multiferroic BiFeO3 crystals.
European Meeting on Ferroelectricity (EMF2011), Bordeaux, France.
26.06. - 01.07.2011.
217 Alexe, M.
Possible electret-like effects in BiFeO3.
2nd Workshop of the Leverhulme Network on Nanoscale Ferroelectrics, Combloux,
France.
02. - 04.03.2011.
218 Baldsiefen, T.
Temperature-dependent and independent RDMFT within Elk.
CECAM Workshop “Electronic Structure with the Elk Code”, Lausanne, Switzerland.
18. - 23.07.2011.
219 Bali, R., M. Przybylski, and J. Kirschner.
Magnetic properties of Fe-Co alloy films on Ir(001).
Physikalisches Kolloquium, Helmholtz-Zentrum Dresden-Rossendorf, Institut für
Nanomagnetismus, Dresden, Germany.
07.03.2011.
220 Bali, R., M. Przybylski, and J. Kirschner.
The unusual magnetic behaviour of Fe100−xCox films on Ir(001).
Freie Universität Berlin, Fachbereich Physik, Berlin, Germany.
09.06.2011.
221 Bali, R., M. Przybylski, and J. Kirschner.
The unusual magnetic behaviour of Fe100−xCox films on Ir(001).
University of Western Australia, Crawley, Australia.
19.07.2011.
222 Bayreuther, G.
Magnetic anisotropy.
European School on Magnetism 2011 - Time-Dependent Phenomena in Magnetism,
Targoviste, Romania.
22.08. - 02.09.2011.
114

Publications and presentations Invited lectures
223 Becker, M.
Applications of micro-Raman spectroscopy in solid state sciences: Semiconductors
and thin ferroelectric films.
Max Planck Institute for the Science of Light, Erlangen, Germany.
27.05.2011.
224 Becker, M.
Part I: Applications of Raman spectroscopy in the fields of solar silicon and ferroelectric
materials; Part II: Intricacies due to optical settings.
Technische Universität Berlin, Berlin, Germany.
15.08.2011.
225 Bersier, C.
How to predict the critical temperature of a superconductor?
Université te Neuchâtel, Faculté des Sciences, Neuchâtel, Switzerland.
25.05.2011.
226 de Boor, J., X. Ao, and V. Schmidt.
Thermoelectric van der Pauw measurements.
Universität Hamburg, Hamburg, Germany.
17.06.2011.
227 Bose, P.
Influence of the interface structure on the electronic transport in planar tunnel junctions:
A first principles investigation.
Carl Zeiss AG, Oberkochen, Germany.
03.02.2011.
228 Bose, P.
Influence of the interface structure on the electronic transport in planar tunnel junctions:
A first principles investigation.
The Advisory House, Köln, Germany.
21.01.2011.
229 Bose, P.
Influence of the interface structure on the electronic transport in planar tunnel junctions:
A first-principles investigation.
Bauhaus Luftfahrt, München, Germany.
09.03.2011.
230 Bose, P.
Influence of the interface structure on the electronic transport in planar tunnel junctions:
A first-principles investigation.
Fraunhofer Institut für Techno- und Wirtschaftsmathematik, Kaiserslautern, Germany.
11.03.2011.
231 Bose, P.
Influence of the interface structure on the electronic transport in planar tunnel junctions:
A first-principles investigation.
Linde Engineering, München, Germany.
14.03.2011.
115

Invited lectures Publications and presentations
232 Böttcher, D.
Magnetization dynamics and equilibrium properties based on the Heisenberg model.
Donostia International Physics Center, San Sebastian, Spain.
31.05.2011.
233 Breitenstein, O., J. Bauer, K. Bothe, D. Hinken, J. Müller, W. Kwapil, M. C. Schubert,
and W. Warta.
Can luminescence imaging replace lock-in thermography on solar cells and wafers?
37th IEEE Photovoltaic Specialist Conference, Seattle, USA.
19. - 24.06.2011.
234 Breitenstein, O., C. Schmidt, F. Altmann, D. Karg, and J. Mielke.
Lock-in infrared thermography for IC failure analysis.
36th International Symposium for Testing and Failure Analysis (ISTFA 2010), Dallas,
USA.
14. - 18.11.2010.
235 Breitenstein, O.
Dark lock-in thermography (DLIT) - a versatile tool to analyze local efficiencies of solar
cells.
The University of Tokyo, Tokyo, Japan.
30.09.2011.
236 Breitenstein, O.
Lock-in thermography and related topics in photovoltaic research.
14th International Conference on Defects - Recognition, Imaging and Physics (DRIP-
XIV), Miyazaki, Japan.
25. - 29.09.2011.
237 Breitenstein, O.
Der Einfluss der Dunkelkennlinie auf den Wirkungsgrad von Solarzellen.
TU Bergakademie, Freiberg, Germany.
31.01.2011.
238 Breitenstein, O.
Nichtzerstörende lokale Analyse von Strom-Spannungs-Kennlinien von Solarzellen
durch Lock-in-Thermographie.
Physikalisches Kolloquium, Institut für Solarforschung, Hameln, Germany.
29.03.2011.
239 Buczek, P., A. Ernst, and L. M. Sandratskii.
Controlling spin dynamics of magnetic nanostructures.
Oak Ridge National Laboratory, Oak Ridge, USA.
29.03.2011.
240 Buczek, P., A. Ernst, and L. M. Sandratskii.
Interface electronic complexes and Landau damping of magnons in ultrathin films.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011.
241 Buczek, P., A. Ernst, and L. M. Sandratskii.
Towards terahertz magnonics.
Brookhaven National Laboratory, New York, USA.
28.04.2011.
116

Publications and presentations Invited lectures
242 Buczek, P., F. Essenberger, P. E. Trevisanutto, A. Ernst, L. M. Sandratskii, E. K. U. Gross,
and E. V. Chulkov.
Magnon-electron scattering in nanoscale transport.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011.
243 Buczek, P.
The lifetimes of excited magnetic states in nanostructures.
Technische Universität Chemnitz, Institut für Physik, Chemnitz, Germany.
04.01.2011.
244 Corbetta, M., S. Ouazi, Y. Nahas, F. Donati, H. Oka, S. Wedekind, D. Sander, and
J. Kirschner.
Magnetic response and spin polarization of bulk Cr tips for in-field spin polarized
scanning tunneling microscopy.
École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
17.07.2011.
245 Das Kanungo, P.
On the doping of silicon nanowires grown by molecular beam epitaxy.
Indian Association for the Cultivation of Sciences, Calcutta, India.
04.01.2011.
246 Dewhurst, J. K.
Coding practices within Elk.
CECAM Workshop “Electronic Structure with the Elk Code”, Lausanne, Switzerland.
18. - 23.07.2011.
247 Dewhurst, J. K.
Introduction to the Elk Code.
CECAM Workshop “Electronic Structure with the Elk Code”, Lausanne, Switzerland.
18. - 23.07.2011.
248 Dewhurst, J. K.
Linear response phonons in LAPW.
CECAM Workshop “Electronic Structure with the Elk Code”, Lausanne, Switzerland.
18. - 23.07.2011.
249 Eich, F. G. and E. K. U. Gross.
Three pieces in reduced-density matrix functional theory.
CECAM Workshop “Electronic Structure with the Elk Code”, Lausanne, Switzerland.
18. - 23.07.2011.
250 Eich, F. G.
From v to n and back: An introduction to density-functional theories.
ETSF Young Researchers’ Meeting 2011, Naples, Italy.
16. - 20.05.2011.
251 Ernst, A.
Electrical control of the magnetic state of Fe.
Oak Ridge National Laboratory, Oak Ridge, USA.
28.03.2011.
117

Invited lectures Publications and presentations
252 Ernst, A.
First-principles design of magnetic oxides.
APS March Meeting 2011, Dallas, USA.
21. - 25.03.2011.
253 Ernst, A.
First-principles design of magnetic oxides.
CECAM Workshop “Theoretical and Experimental Magnetism Meeting”, Didcot, UK.
16. - 17.06.2011.
254 Ernst, A.
Magnetism within the multiple-scattering theory.
University of Osaka, Physics Department, Osaka, Japan.
03.02.2011.
255 Ernst, A.
Magnetoelectric coupling in thin films.
INSD Nanoscience Seminar, University of Osaka, Physics Department, Osaka, Japan.
10.02.2011.
256 Ernst, A.
Virtuelles Labor: Forschung und Entwicklung am Computer.
Technische Universität Ilmenau, Institut für Physik, Ilmenau, Germany.
23.05.2011.
257 Essenberger, F.
Non-collinear magnetism and spin-spirals in LAPW.
CECAM Workshop “Electronic Structure with the Elk Code”, Lausanne, Switzerland.
18. - 23.07.2011.
258 Etz, C.
Ab initio study of strongly correlated systems.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011.
259 Fedorov, D. V., M. Gradhand, P. Zahn, and I. Mertig.
Elliott-Yafet spin relaxation mechanism within the KKR method.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011.
260 Floris, A., S. de Gironcoli, E. K. U. Gross, and M. Cococcioni.
Vibrational properties of MnO and NiO from DFT+U-based density functional perturbation
theory.
Workshop “Superconductivity 100 Years Later: A Computational Approach” (SYLCA
100), Alghero, Italy.
15. - 18.09.2011.
261 Goetze, S.
Growth of epitaxial multiferroic tunnelling heterostructures by pulsed laser deposition.
Trinity College Dublin, Dublin, Ireland.
29.03.2011.
118

Publications and presentations Invited lectures
262 Gradhand, M., D. V. Fedorov, F. Pientka, P. Zahn, I. Mertig, and B. L. Györffy.
The Berry curvature and the spin Hall effect calculated with the KKR.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011.
263 Gross, E. K. U.
Ab initio approach to superconductivity.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011.
264 Gross, E. K. U.
Ab initio theory of superconductivity: How to predict the critical temperature?
Highlight Seminar, Thomas Young Centre: The London Centre for Theory and Simulation
of Materials, London, UK.
05.05.2011.
265 Gross, E. K. U.
Analysis and control of electronic motion in the time domain.
7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII),
Tokyo, Japan.
02. - 08.09.2011.
266 Gross, E. K. U.
Analysis and control of electronic motion in the time domain.
Stockholm, Sweden.
22.08. - 16.09.2011.
267 Gross, E. K. U.
Density-matrix functional theory of strongly correlated solids.
CECAM Workshop “Perspectives and Challenges of Many-Particle Methods”, Bremen,
Germany.
19. - 23.09.2011.
268 Gross, E. K. U.
Density-matrix functional theory of strongly correlated solids.
Workshop on Strong Correlation from First Principles, Seeon, Germany.
30.08. - 02.09.2011.
269 Gross, E. K. U.
Density-matrix functional theory of strongly correlated solids.
Sofia University, Faculty of Chemistry, Sofia, Bulgaria.
28.04.2011.
270 Gross, E. K. U.
Exact factorization of the time-dependent electron-nuclear wavefunction.
XVIth International Workshop on Quantum Systems in Chemistry and Physics,
Kanazawa, Japan.
11. - 17.09.2011.
271 Gross, E. K. U.
Exact factorization of the time-dependent electron-nuclear wave function.
PASI School on Electronic Properties of Complex Systems, Cartagena, Colombia.
06. - 17.06.2011.
119

Invited lectures Publications and presentations
272 Gross, E. K. U.
Exchange and correlation beyond the static DFT: Analysis of electronic motion in the
time domain.
CECAM Workshop “Hands-On Tutorial: Density Functional Theory and Beyond, Concepts
and Applications”, Berlin, Germany.
12. - 21.07.2011.
273 Gross, E. K. U.
Introduction to time-dependent density functional theory (I).
PASI School on Electronic Properties of Complex Systems, Cartagena, Colombia.
06. - 17.06.2011.
274 Gross, E. K. U.
Introduction to time-dependent density functional theory (II).
PASI School on Electronic Properties of Complex Systems, Cartagena, Colombia.
06. - 17.06.2011.
275 Gross, E. K. U.
Optimal control of time-dependent targets.
PASI School on Electronic Properties of Complex Systems, Cartagena, Colombia.
06. - 17.06.2011.
276 Gross, E. K. U.
Physics on the femtosecond time scale: Analysis and control of electronic motion.
Conference on Computational Physics (CCP2011), Gatlinburg, USA.
30.10. - 03.11.2011.
277 Gross, E. K. U.
Pushing the limits of electronic structure theory: From static to time-dependent
probes.
Frontiers in InterfacE Science - Theory and Experiment (FIESTAE 2011), Berlin, Germany.
29.06. - 01.07.2011.
278 Gross, E. K. U.
Time-dependent density functional theory.
CECAM Workshop “Electronic Structure with the Elk Code”, Lausanne, Switzerland.
18. - 23.07.2011.
279 Gross, E. K. U.
Time-dependent electron localization function.
PASI School on Electronic Properties of Complex Systems, Cartagena, Colombia.
06. - 17.06.2011.
280 Gross, E. K. U.
Time-dependent phenomena in quantum transport.
PASI School on Electronic Properties of Complex Systems, Cartagena, Colombia.
06. - 17.06.2011.
281 Gross, E. K. U.
Time-dependent picture of Coulomb blockade: A not-so-steady state in quantum
transport.
Fourth Workshop on Advanced Computing Techniques in the Microworld, Tryavna,
Bulgaria.
28.04. - 01.05.2011.
120

Publications and presentations Invited lectures
282 Gross, E. K. U.
Analysis and control of electronic motion by time-dependent density functional theory.
Physikalisches Kolloquium, Max-Planck-Institut für Mathematik in den Naturwissenschaften,
Leipzig, Germany.
25.01.2011.
283 Gross, E. K. U.
Analysis and control of electronic motion on the femto-second time-scale using timedependent
density functional theory.
Stuttgarter Physikalisches Kolloquium, Stuttgart, Germany.
01.02.2011.
284 Gross, E. K. U.
Electronic charge transfer: A time-resolved view from TDDFT.
2010 International Chemical Congress of Pacific Basin Societies (PACIFICHEM 2010),
Honolulu, USA.
15. - 20.12.2010.
285 Gross, E. K. U.
Exact factorization of the time-dependent electron-nuclear wavefunction.
CECAM Workshop on Adiabatic and Non-Adiabatic Methods in Quantum Dynamics,
Lausanne, Switzerland.
01. - 03.11.2010.
286 Gross, E. K. U.
Exact factorization of the time-dependent electron-nuclear wavefunction.
15th International Workshop on Computational Physics and Materials Science: Total
Energy and Force Methods, Trieste, Italy.
13. - 15.01.2011.
287 Gross, E. K. U.
How to make the Born-Oppenheimer approximation exact: A fresh look on potential
energy surfaces and Berry phases.
TheoChem Kolloquium, Ruhr-Universität Bochum, Bochum, Germany.
13.04.2011.
288 Gross, E. K. U.
Physics on the femtosecond time scale: Analysis and control of electronic motion.
2011 Greg Watson Lecture, Rutherford Appleton Laboratory, Didcot, UK.
16.05.2011.
289 Gross, E. K. U.
Superconductivity.
CECAM Workshop “HoW exciting! Hands-on workshop in excitations in solids employing
the EXC!TiNG code”, Lausanne, Switzerland.
11. - 17.11.2010.
290 Gross, E. K. U.
Time-dependent phenomena in quantum transport.
Workshop on Simulation and Modeling of Emerging Electronics (SMEE), Hong Kong
SAR, PR China.
06. - 10.12.2010.
121

Invited lectures Publications and presentations
291 Hellgren, M.
Optimal control with time-dependent density-functional theory: first application to
the ionization of H2.
Nordita Program “Studying Quantum Mechanics in the Time Domain”, Stockholm,
Sweden.
22.08. - 16.09.2011.
292 Henk, J., A. Ernst, S. V. Eremeev, E. V. Chulkov, I. V. Maznichenko, and I. Mertig.
Unexpected spin textures of the undoped and Mn-doped topological insulator Bi2Te3.
Rundgespräch “Topologische Isolatoren”, Helmholtz-Zentrum für Materialien und Energie,
Elektronenspeicherring BESSY II, Berlin, Germany.
26. - 27.05.2011.
293 Henk, J., A. Ernst, I. V. Maznichenko, I. Mertig, S. V. Eremeev, and E. V. Chulkov.
Properties of the undoped and magnetically doped 3D topological insulator Bi2Te3.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011.
294 Henk, J.
Miszellen zur Dirac-Gleichung.
Martin-Luther-Universität Halle-Wittenberg, Institut für Physik, Halle, Germany.
25.05.2011.
295 Henk, J.
Spin-dependent effects in nanostructures.
Université Paris Diderot 7, Paris, France.
28.03.2011.
296 Henk, J.
Rashba spin-orbit coupling at surfaces.
Westfälische Wilhelms-Universität Münster, Physikalisches Institut, Münster, Germany.
18.05.2011.
297 Hinsche, N. F., B. Y. Yavorsky, M. Gradhand, I. Mertig, and P. Zahn.
Transport properties of nanostructured thermoelectric materials.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011.
298 Jacob, D.
COHSEX+OCA and COHSEX+DMFT for nanoscopic conductors.
Workshop on Strong Correlation from First Principles, Seeon, Germany.
30.08. - 02.09.2011.
299 Jacob, D.
Kondo effect in atomic- and molecular-size devices from first principles.
Freie Universität Berlin, Institut für Experimentalphysik, Berlin, Germany.
14.02.2011.
300 Jacob, D.
Kondo effect in atomic-size nanostructures with magnetic impurities.
Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany.
17.11.2010.
122

Publications and presentations Invited lectures
301 Jacob, D.
Kondo effect in molecular devices from first principles.
Instituto Madrileno de Estudios Avancados (IMDEA), Madrid, Spain.
11.01.2011.
302 Jacob, D.
Kondo effect in molecular devices from first principles.
Instituto de Ciencia de Materiales de Madrid (ICMM), Madrid, Spain.
13.01.2011.
303 Jia, C. L., K. Urban, M. Alexe, D. Hesse, and I. Vrejoiu.
Atomic-scale study of electric dipole rotation in flux-closure domains in thin films of
PbZr0.2Ti0.8O3.
Microscopy Conference 2011 (MC2011), Kiel, Germany.
28.08. - 02.09.2011.
304 Keune, W.
Applications of Mössbauer spectroscopy in magnetism.
31st International Conference on the Applications of the Mössbauer Effect (ICAME
2011), Kobe, Japan.
25. - 30.09.2011.
305 Keune, W.
The non-collinear Fe spin structure in (Sm-Co)/Fe exchange-spring bilayers: Layerresolved
57 Fe Mössbauer spectroscopy.
Universität Duisburg-Essen, Duisburg, Germany.
21.06.2011.
306 Kim, Y. S., H. Han, I. Vrejoiu, B. J. Rodriguez, W. Lee, S. Baik, D. Hesse, and M. Alexe.
Ferroelectric domain wall motion in nanoscale ferroelectric/multiferroic capacitors.
Electronic Materials and Applications Conference (EMA2011), Orlando, USA.
19. - 21.01.2011.
307 Kirschner, J.
An energy, momentum, and spin-resolving photoemission microscope.
7th Brazilian/German Workshop on Applied Surface Science, Armação dos Búzios,
Brazil.
03. - 08.04.2011.
308 Kirschner, J.
Experiments on the exchange-correlation hole in solids.
Physikalisches Kolloquium, Universität Regensburg, Fakultät für Physik, Regensburg,
Germany.
20.06.2011.
309 Kirschner, J.
High energy surface magnons.
Abschlusskonferenz des SFB 491, Bochum, Germany.
26. - 29.09.2011.
310 Kirschner, J.
Laudatio für Dr. Thomas Berghaus - Rudolf Jaeckel-Preisträger 2011.
6th Symposium on Vacuum based Science and Technology in conjunction with 10th
Annual Meeting of the German Vacuum Society (DVG), Kolobrzeg, Poland.
19. - 22.09.2011.
123

Invited lectures Publications and presentations
311 Kirschner, J.
Layer-by-layer growth of incompatible materials by pulsed ion-beam assisted deposition.
“Growth Phenomena at Surfaces: From the fundamentals of molecular beam epitaxy
to carbon flatland” - Honoring the landmark contributions of Professor George Comsa
on the occasion of his 80th birthday, Schloss Ringberg, Germany.
16. - 19.10.2011.
312 Kirschner, J.
Magnon and phonon excitation at the Fe(100)/O surface by scattering of spinpolarized
electrons.
2nd International Workshop on Magnonics: From Fundamentals to Applications, Recife,
Brazil.
07. - 10.08.2011.
313 Kirschner, J.
Spin-polarized coincidence spectroscopy of the exchange-correlation hole in Fe.
Summer School: Quantum Properties in Anomalous Metals and Correlated Systems,
Venice, Italy.
29.05. - 03.06.2011.
314 Kirschner, J.
Spin-polarized electronic states on magnetic nano-islands.
International Symposium on Atomic Level Characterization for New Materials and
Devices (ALC’11), Seoul, Korea.
22. - 27.05.2011.
315 Kirschner, J.
Spin-polarized scanning tunneling microscopy of magnetic nanostructures.
Symposium on Surface Science, Bangalore, India.
03.11.2010.
316 Kirschner, J.
Spin-polarized STM and nanomagnetism.
The PCAM (Physics and Chemistry of Advanced Materials) Summer School 2011: Electronic
and Optical Properties of Nanoscale Materials, San Sebastian, Spain.
04. - 07.07.2011.
317 Knez, M.
Atomic layer deposition, a modern tool for nanoscience.
TMS Annual Meeting 2011, San Diego, USA.
28.02.2011.
318 Knez, M.
Functional materials by means of infiltration and thin film coating.
CIC nanoGUNE, San Sebastian, Spain.
21.02.2011.
319 Knez, M.
Functional thin film coatings.
University of Colorado at Boulder, Boulder, USA.
25.02.2011.
124

Publications and presentations Invited lectures
320 Knez, M.
Functional thin film coatings.
Fraunhofer Institut ISiT, Itzehoe, Germany.
15.06.2011.
321 Knez, M.
Functional thin film coatings for modern materials science.
Physikalisches Kolloquium, Bergische Universität Wuppertal, Wuppertal, Germany.
04.07.2011.
322 Knez, M.
Nanoscale coatings as platform for modern materials science.
Westfälische Wilhelms-Universität Münster, Münster, Germany.
20.07.2011.
323 Knez, M.
Unconventional gas phase approaches towards functional materials and nanostructures.
Anorganisch-Chemisches Kolloquium, Ruhr-Universität Bochum, Lehrstuhl für Anorganische
Chemie, Bochum, Germany.
10.06.2011.
324 Knez, M.
Vapor phase infiltration of soft materials.
North Carolina State University, Raleigh, USA.
04.03.2011.
325 Knez, M.
Wet-chemical and gas-phase routes to functional biomaterials.
DFG/NSF Research Conference on Bioinspired Design and Engineering of Novel Functional
Materials, New York, USA.
24.03.2011.
326 Knez, M.
Wet-chemical and gas-phase routes to functional biomaterials.
Rheinisch-Westfälische Technische Hochschule Aachen, Aachen, Germany.
11.05.2011.
327 Knez, M.
The world of thin films.
Physikalisches Kolloquium, Universität Tübingen, Tübingen, Germany.
22.06.2011.
328 Lana Gastelois, P., A. M. Silva, M. Przybylski, W. Keune, J. Kirschner, H. Wende, A. B.
Krumme, and W. A. A. Macedo.
Depth-dependent spin structure in epitaxial Fe0.5Co0.5 films on Rh(001) determined
by conversion electron Mössbauer spectroscopy.
7th Brazilian/German Workshop on Applied Surface Science, Armação dos Búzios,
Brazil.
03. - 08.04.2011.
329 Mertig, I.
From quantum mechanics to spintronics.
Annual Meeting of the Chilean Physics Society, Santiago, Chile.
08. - 12.11.2010.
125

Invited lectures Publications and presentations
330 Meyerheim, H. L.
Magnetism on the nanoscale: Some recent achievements.
London Centre for Nanotechnology, London, UK.
06.04.2011.
331 Meyerheim, H. L.
X-ray analysis of the geometric and magnetic structure in low dimensional systems.
Center for Free-Electron Laser Science, Hamburg, Germany.
03.12.2010.
332 Moutanabbir, O.
An atomic scalpel to tailor and integrate materials.
Fraunhofer-Institut für Solare Energiesysteme, Department Materials, Solar Cells and
Technologies MST, Freiburg, Germany.
21.01.2011.
333 Moutanabbir, O.
Laser-assisted atom probe tomography: 3D atom-by-atom imaging of nanomaterials.
Université du Québec, National Institute of Scientific Research Energy-Materials-
Telecom, Varennes, Canada.
06.05.2011.
334 Moutanabbir, O.
Mapping strain and impurities in semiconductor nanowires.
The 4th Nanowire Meeting - Nanowires 2011 (NW2011), Plomari-Lesvos, Greece.
13. - 19.06.2011.
335 Moutanabbir, O.
Probing surface and interface phenomena in semiconductor nanoscale materials and
devices.
Canadian Light Source Inc., Saskatoon, Canada.
11.05.2011.
336 Oka, H., P. A. Ignatiev, S. Wedekind, G. Rodary, L. Niebergall, V. S. Stepanyuk,
D. Sander, and J. Kirschner.
New insights into nanomagnetism by spin-polarized scanning tunneling microscopy
and spectroscopy.
SPIE Optics & Photonics Conference, San Diego, USA.
21. - 25.08.2011.
337 Oka, H.
New insights into nanomagnetism by spin-polarized scanning tunneling microscopy
and spectroscopy.
University of California, Department of Physics, Berkeley, USA.
29.08.2011.
338 Oka, H.
New insights into nanomagnetism by spin-polarized scanning tunneling microscopy
and spectroscopy.
University of Nebraska-Lincoln, Nebraska Center for Materials and Nanoscience, Lincoln,
USA.
31.08.2011.
126

Publications and presentations Invited lectures
339 Oka, H.
Spin-dependent quantum interference studied by spin-polarized scanning tunneling
microscopy.
University of Tokyo, Institute for Solid State Physics, Tokyo, Japan.
15.12.2010.
340 Pantel, D., S. Goetze, D. Hesse, and M. Alexe.
Electroresistance effects in ultrathin ferroelectric films.
Technische Universität München, Walther-Meißner-Institut, München, Germany.
10.12.2010.
341 Pippel, E.
Analytische Untersuchungen mit dem FEI Titan 80-300.
Innovations for High Performance Microelectronics / Leibniz-Institut für innovative
Mikroelektronik (IHP), Frankfurt/Oder, Germany.
30.03.2011.
342 Profeta, G., M. Calandra, and F. Mauri.
How to make graphene superconducting.
Workshop “Superconductivity 100 Years Later: A Computational Approach” (SYLCA
100), Alghero, Italy.
15. - 18.09.2011.
343 Przybylski, M., M. Dabrowski, U. Bauer, M. Cinal, F. Yildiz, J. Li, Y. Z. Wu, and
J. Kirschner.
Quantum well states and oscillatory magnetic anisotropy in ferromagnetic thin films.
56th Annual Conference on Magnetism and Magnetic Materials, Scottsdale, USA.
30.10. - 03.11.2011.
344 Przybylski, M.
Magnetic anisotropy in ferromagnetic thin films.
VIII Brazilian School on Magnetism (VIII EBM), Ouro Preto, Brazil.
16. - 21.10.2011.
345 Przybylski, M.
Manipulating magnetic anisotropy via the density of states at the Fermi level: Experiment
and theory.
European Conference: Physics of Magnetism 2011 (PM’11), Poznan, Poland.
27.06. - 01.07.2011.
346 Przybylski, M.
Manipulating the magnetic anisotropy via the density of states at the Fermi level.
Charles University, Department of Condensed Matter Physics, Prague, Czech Republic.
24.11.2010.
347 Przybylski, M.
Quantum well states and oscillatory magnetic anisotropy in ferromagnetic films.
“Breaking Frontiers: Submicron Structures in Physics and Biology”, XLVI Zakopane
School of Physics, Zakopane, Poland.
16. - 21.05.2011.
127

Invited lectures Publications and presentations
348 Przybylski, M.
Quantum well states and oscillatory magnetic anisotropy in ultrathin Fe and Co films.
Institut Louis Néel, Grenoble, France.
26.05.2011.
349 Przybylski, M.
Studnie kwantowne, a anizotropia magnetycczna / Magnetic anisotropy and quantum
well states.
University of Science & Technology, Faculty of Physics, Krakow, Poland.
26.11.2010.
350 Rangel, T., A. Ferretti, P. E. Trevisanutto, V. Olevano, and G.-M. Rignanese.
Transporte quantique avec jonctions moléculaire étudié entre le MBPT.
University of Nancy, Department of Physics, Nancy, France.
15.04.2011.
351 Rangel, T., A. Ferretti, P. E. Trevisanutto, V. Olevano, and G.-M. Rignanese.
Transporte quantique avec jonctions moléculaire étudié entre le MBPT.
University of Nancy, Department of Physics, Nancy, France.
03.05.2011.
352 Sander, D., H. Oka, P. A. Ignatiev, S. Wedekind, G. Rodary, L. Niebergall, V. S. Stepanyuk,
and J. Kirschner.
Spin-dependent quantum interference within a single magnetic nanostructure.
55th Annual Conference on Magnetism & Magnetic Materials, Atlanta, USA.
14. - 19.11.2010.
353 Sander, D., H. Oka, P. A. Ignatiev, S. Wedekind, G. Rodary, L. Niebergall, V. S. Stepanyuk,
and J. Kirschner.
Spin-dependent quantum interference within a single magnetic nanostructure.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011.
354 Sander, D., H. Oka, S. Ouazi, J. Borme, P. A. Ignatiev, S. Wedekind, G. Rodary,
L. Niebergall, V. S. Stepanyuk, and J. Kirschner.
Spin-polarized scanning tunneling microscopy at low temperature and in high magnetic
fields: New insights into magnetic switching and spin-polarization on the
nanoscale.
NanoSpain Conference 2011, Bilbao, Spain.
11. - 14.04.2011.
355 Sander, D.
New insights into physics at the nanoscale by spin-polarized scanning tunneling microscopy.
1st Annual World Congress of Nano-S&T 2011, Dalian, P. R. China.
23. - 26.10.2011.
356 Sander, D.
Spin-STM: Challenges for its application to “real world” nanostructures.
Workshop on Spin Challenges 2011, San Sebastian, Spain.
15.04.2011.
128

Publications and presentations Invited lectures
357 Sanna, A.
Eliashberg theory of superconductivity with Elk.
CECAM Workshop “Electronic Structure with the Elk Code”, Lausanne, Switzerland.
18. - 23.07.2011.
358 Sanna, A.
Running phonons within Elk.
CECAM Workshop “Electronic Structure with the Elk Code”, Lausanne, Switzerland.
18. - 23.07.2011.
359 Sanna, A.
State of the art and new developments in superconducting density functional theory.
Workshop “Superconductivity 100 Years Later: A Computational Approach” (SYLCA
100), Alghero, Italy.
15. - 18.09.2011.
360 Scheerschmidt, K.
Electron crystallography based on inverse dynamic scattering.
XXII International Congress of the International Union of Crystallography, Madrid,
Spain.
21. - 30.08.2011.
361 Sharma, S., J. K. Dewhurst, and E. K. U. Gross.
Treatment of strongly correlated systems within the framework of reduced density matrix
functional theory.
Kolloquium Theoretische Physik, Friedrich-Alexander-Universität Erlangen-Nürnberg,
Department für Physik, Erlangen, Germany.
07.12.2010.
362 Sharma, S., J. K. Dewhurst, and E. K. U. Gross.
Treatment of strongly correlated systems within the framework of reduced density matrix
functional theory.
American Chemical Society Fall 2011 National Meeting and Exposition, Denver, USA.
28.08. - 01.09.2011.
363 Sharma, S. and E. K. U. Gross.
Bootstrap approximation for the exchange-correlation kernel of time-dependent density
functional theory.
16th ETSF Workshop on Electronic Excitations: Bridging Theory and Experiment,
Turin, Italy.
27. - 30.09.2011.
364 Sharma, S.
Density functional theory and Elk code.
University of Hyderabad, School of Physics, Hyderabad, India.
20.01.2011.
365 Sharma, S.
Linear, non-linear and BSE optical spectra.
CECAM Workshop “Electronic Structure with the Elk Code”, Lausanne, Switzerland.
18. - 23.07.2011.
129

Invited lectures Publications and presentations
366 Sharma, S.
Reduced density matrix functional theory.
Discussion Meeting on Frontiers of Electronic Structure Calculations and their Applications,
Hyderabad, India.
14. - 17.01.2011.
367 Stepanyuk, V. S.
Electronic, magnetic, and transport properties at the atomic scale.
Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany.
20.09.2011.
368 Stepanyuk, V. S.
Quantum confinement of electrons in atomic-scale nanostructures.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011.
369 Stepanyuk, V. S.
Spin-dependent effects in atomic-scale nanostructures.
Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany.
09.03.2011.
370 Tonkikh, A. A.
Sb-mediated Ge/Si quantum dots: Growth and properties.
Johannes Kepler Universität, Institut für Halbleiter- und Festkörperphysik, Linz, Austria.
02.05.2011.
371 Vogel, A. T.
Growth and characterization of InSb nanowires by chemical beam epitaxy.
473. WE-Heraeus-Seminar on “III-V Nanowires: Growth, Properties, and Applications”,
Bad Honnef, Germany.
21. - 23.02.2011.
372 Vrejoiu, I., A. Morelli, F. Johann, D. Biggemann, and E. Pippel.
Epitaxial submicron-sized structures of ferroic oxides.
International Symposium on Integrated Functionalities (ISIF 2011), Cambridge, UK.
31.07. - 04.08.2011.
373 Vrejoiu, I.
Pulsed laser deposition of superlattices and nanostructures.
International Summer School on Surfaces and Interfaces in Correlated Oxides, Vancouver,
Canada.
29.08. - 01.09.2011.
374 Vrejoiu, I.
Epitaxial nanostructures and superlattices of functional perovskites.
TU Bergakademie Freiberg, Institut für Theoretische Physik, Freiberg, Germany.
19.01.2011.
375 Vrejoiu, I.
Functional perovskite superlattices and nanostructures.
University of Cyprus, Department of Mechanical and Manufacturing Engineering,
Nicosia, Cyprus.
09.12.2010.
130

Publications and presentations Invited lectures
376 Vrejoiu, I.
Functional perovskite superlattices and nanostructures.
Technische Universität München, Walther-Meißner-Institut, München, Germany.
28.01.2011.
377 Vrejoiu, I.
Superlattices and epitaxial sub-micron sized structures of ferroic oxides.
Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany.
01.04.2011.
378 Werner, P.
50 Jahre Elektronenmikroskopie am Weinberg.
Heinz-Bethge-Festkolloquium - 50 Jahre Elektronenmikroskopie in Halle (Saale),
Halle, Germany.
15. - 16.11.2010.
379 Werner, P.
Generation and properties of Si nanowires.
Max-Planck-Institut für Metallforschung, Stuttgart, Germany.
07.12.2010.
380 Widdra, W.
Atomic, electronic, and ferroelectric properties at transition metal oxide interfaces:
What can we learn from surface science?
Physikalisches Kolloquium, Universität Kiel, Kiel, Germany.
03.02.2011.
381 Widdra, W.
Electronic properties and domain structure at ferroelectric and antiferromagnetic oxide
surfaces: A combined STM/STS, 2PPE and PEEM study.
International Symposium on Atomic Level Characterization for New Materials and
Devices (ALC’11), Seoul, Korea.
22. - 27.05.2011.
382 Widdra, W.
Growth, atomic structure and ferroelectric properties of ferroelectric surfaces: An
STM, LEED, and PEEM study.
Osaka Electro Communication University, Osaka, Japan.
17.01.2011.
383 Widdra, W.
Nicht ganz Oberflächliches aus der faszinierenden Welt der Oxide: Eigenschaften
ultradünner Schichten.
Universität Osnabrück, Fachbereich Physik, Osnabrück, Germany.
07.07.2011.
384 Widdra, W.
The versatile world of manganese oxide thin films on metal substrates: A surface
science study.
First German-Russian Symposium on Nanomaterials, Moscow, Russia.
01.11.2010.
131

Contributed presentations Publications and presentations
385 Winkelmann, A.
The physics of EBSD.
Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany.
27.07.2011.
386 Zakeri Lori, K.
Spin excitations in ultrathin ferromagnets: The role of spin-orbit coupling.
Max-Planck-Institut für Festkörperforschung, Nanoscale Science Department,
Stuttgart, Germany.
26.01.2011.
387 Zhang, L.
Biomedical application potential of ferritin-encapsulated nanoparticles.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011.
Contributed presentations
388 Abdelouahed, S. and J. Henk.
Strong effect of substrate termination in Rashba spin-orbit splitting: Bi on BaTiO3 from
first principles.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
389 Alexe, M.
Domain wall motion in nanoscale ferroelectrics.
Conference of the COST MP0904 Action , Bordeaux, France.
30.06. - 01.07.2011, Talk.
390 Arredondo, M., A. Hähnel, A. Roy Chaudhuri, A. Morelli, M. Alexe, and I. Vrejoiu.
Interfacial stress effect in epitaxial PbZrO3 thin films.
Microscopy Conference 2011 (MC2011), Kiel, Germany.
28.08. - 02.09.2011, Poster.
391 Arredondo, M., Q. Ramasse, M. Weyland, I. Vrejoiu, D. Hesse, N. D. Browning,
M. Alexe, P. Munroe, and V. Nagarajan.
Direct evidence for cation non-stoichiometry and Cottrell atmospheres around dislocation
cores in functional perovskite oxide interfaces.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
392 Baldsiefen, T. and E. K. U. Gross.
Finite temperature reduced density matrix functional theory (FT-RDMFT): A novel approach
to the description of quantum systems in thermal equilibrium.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
132

Publications and presentations Contributed presentations
393 Baldsiefen, T. and E. K. U. Gross.
Self-consistent minimization procedure in the theoretical framework of reduced density
matrix functional theory (RDMFT).
ETSF Young Researchers’ Meeting, Naples, Italy.
16. - 20.05.2011, Talk.
394 Bali, R., M. Przybylski, and J. Kirschner.
Magnetic properties of Fe-Co alloy films on Ir(001).
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
395 Bauer, U., M. Dabrowski, M. Przybylski, and J. Kirschner.
Modulation of magnetic anisotropy due to the quantization of Bloch states in ferromagnetic
films on vicinal surfaces.
SOLEIL Synchrotron School on X-ray Microscopy (SOLEMIO), Saint-Aubin, France.
02. - 06.05.2011, Poster.
396 Bauer, U., M. Dabrowski, M. Przybylski, and J. Kirschner.
Modulation of magnetic anisotropy due to the quantization of Bloch states in ferromagnetic
films on vicinal surfaces.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
397 Bauer, U., M. Przybylski, J. Kirschner, and G. S. D. Beach.
Electrical control of magnetic anisotropy in ultrathin Fe films.
56th Annual Conference on Magnetism and Magnetic Materials, Scottsdale, USA.
30.10. - 03.11.2011, Talk.
398 Bauer, J., D. Schaffarzik, M. Käs, J. Gorman, B. Phan, and T. Tran.
Characterization of the behavior of hot spots in multicrystalline silicon solar cells and
its relation to in-line hot spot detection.
26th European Photovoltaic Solar Energy Conference and Exhibition (26th EU PVSEC),
Hamburg, Germany.
05. - 09.09.2011, Poster.
399 Bayreuther, G., J. Premper, M. Sperl, D. Sander, and J. Kirschner.
Uniaxial anisotropy in Fe/GaAs(001): Oriented bonds versus magneto-elastic interaction.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
400 Bayreuther, G., M. Sperl, J. Premper, D. Sander, and J. Kirschner.
On the origin of the in-plane uniaxial magnetic anisotropy in Fe(001) films on
GaAs(001).
55th Annual Conference on Magnetism & Magnetic Materials, Atlanta, USA.
14. - 19.11.2010, Talk.
401 Behnke, L., C.-H. Li, F. O. Schumann, and J. Kirschner.
Electron pair emission from NiO(100).
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
133

Contributed presentations Publications and presentations
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
402 Behnke, L., C.-H. Li, F. O. Schumann, and J. Kirschner.
Electron pair emission from NiO(100).
International Symposium on (e,2e), Double-ionization & Related Topics, Dublin, Ireland.
04. - 06.08.2011, Poster.
403 Bersier, C., P. Buczek, A. Ernst, F. Essenberger, and E. K. U. Gross.
Paramagnons of palladium hydrite.
ETSF Young Researchers’ Meeting 2011, Naples, Italy.
16. - 20.05.2011, Poster.
404 Bertram, K., M. Trutschel, S. Kretschmer, J. de Boor, B. Fuhrmann, A. A. Tonkikh,
P. Werner, and H. S. Leipner.
Thermoelectric properties of Si-Ge superlattices.
Materials Research Society Spring Meeting (MRS), San Francisco, USA.
26. - 29.04.2011, Talk.
405 Bertram, K., M. Trutschel, S. Kretschmer, B. Fuhrmann, A. A. Tonkikh, P. Werner, and
H. S. Leipner.
Characterization of Si-Ge superlattices.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011, Talk.
406 Birajdar, B. I., A. Chopra, M. Alexe, and D. Hesse.
Crystal defects and cation ordering domains in epitaxial PbSc0.5Ta0.5O3 relaxor ferroelectric
thin films investigated by high resolution transmission electron microscopy.
International Conference on Electron Nanoscopy (εµ50) and XXXII Annual Meeting of
the Electron Microscope Society of India (EMSI), Hyderabad, India.
06. - 08.07.2011, Talk.
407 Blumtritt, H., N. D. Zakharov, D. Lausch, and J. Bauer.
FIB/EBIC technique for defect studies and TEM target preparation of multicrystalline
solar cell silicon.
“D-A-CH” Workshop on FIB & FIB/SEM, Zurich, Switzerland.
27. - 29.06.2011, Talk.
408 de Boor, J., D. S. Kim, X. Ao, A. Cojocaru, N. Geyer, H. Föll, and V. Schmidt.
Porous Si as thermoelectric material.
Frühjahrsschule Thermoelektrik 2011, Deutsches Zentrum für Luft- und Raumfahrt
e.V., Köln, Germany.
28.03. - 01.04.2011, Poster.
409 de Boor, J., D. S. Kim, X. Ao, A. Cojocaru, N. Geyer, H. Föll, and V. Schmidt.
Thermal conductivity of porous silicon.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011, Talk.
410 Bose, P., P. Zahn, I. Mertig, and J. Henk.
Correlating transmission and local electronic structure in planar junctions: An analysis
tool for transport calculations.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
134

Publications and presentations Contributed presentations
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
411 Böttcher, D., A. Ernst, and J. Henk.
Ab initio magnetic groundstate properties of Fe on Pt(111).
The 2011 European School on Magnetism - Time-Dependent Phenomena in Magnetism,
Targoviste, Romania.
22.08. - 02.09.2011, Poster.
412 Böttcher, D., A. Ernst, and J. Henk.
Evolution from superparamagnetism to ferromagnetism in nanostructures studied by
first-principles magnetization dynamics.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
413 Böttcher, D., A. Ernst, I. Mertig, and J. Henk.
Ab initio spin dynamics of nanostructures: Transition from superparamagnetism to ferromagnetism.
Colloquium on Nanomagnetism and Spintronics during the 23rd Centre Jacques
Cartier Meeting, Grenoble, France.
24. - 25.11.2010, Poster.
414 Böttcher, D., J. Henk, and A. Ernst.
Ab initio atomistic magnetization dynamics of ultrathin films with strong spin-orbit
coupling.
Conference on Recent Trends in Nanomagnetism, Spintronics and their Applications
(RTNSA), Odizia, Spain.
01. - 04.06.2011, Talk.
415 Breitenstein, O., J. Bauer, K. Bothe, D. Hinken, W. Kwapil, J. Müller, M. C. Schubert,
and W. Warta.
Luminescence imaging versus lock-in thermography on solar cells and wafers.
26th European Photovoltaic Solar Energy Conference and Exhibition (26th EU PVSEC),
Hamburg, Germany.
05. - 09.09.2011, Talk.
416 Breitenstein, O., C. Schmidt, and F. Altmann.
Application of lock-in thermography to failure analysis in integrated circuits.
Microtechnology and Thermal Problems in Electronics (MicroTherm 2011), Lodz,
Poland.
28.06. - 01.07.2011, Talk.
417 Breitenstein, O. and H. Straube.
Lock-in thermography investigation of solar modules.
26th European Photovoltaic Solar Energy Conference and Exhibition (26th EU PVSEC),
Hamburg, Germany.
05. - 09.09.2011, Poster.
418 Breitenstein, O.
Local distinction between bulk and depletion region recombination current in solar
cells by lock-in thermography.
Workshop on Defects in Semiconductors and their Characterization, Leipzig, Ger-
135

Contributed presentations Publications and presentations
many.
20. - 21.09.2011, Poster.
419 Breitenstein, O.
Nondestructive local analysis of current-voltage characteristics of solar cells by lock-in
thermography.
37th IEEE Photovoltaic Specialist Conference, Seattle, USA.
19. - 24.06.2011, Poster.
420 Breitenstein, O.
Separate imaging of space charge and bulk recombination current distribution by lockin
thermography.
26th European Photovoltaic Solar Energy Conference and Exhibition (26th EU PVSEC),
Hamburg, Germany.
05. - 09.09.2011, Talk.
421 Brovko, O. O., P. A. Ignatiev, and V. S. Stepanyuk.
Ab initio approach to exchange interaction of adatoms and clusters on metal surfaces.
Clustertreffen 2011, Rothenfels, Germany.
25. - 30.09.2011, Talk.
422 Brovko, O. O., P. A. Ignatiev, and V. S. Stepanyuk.
Bulk states confinement as a long-range sensor for impurities and a quantum information
transfer channel.
28th European Conference on Surface Science (ECOSS 28), Wroclaw, Poland.
28.08. - 02.09.2011, Talk.
423 Brovko, O. O., P. A. Ignatiev, and V. S. Stepanyuk.
Confined bulk states as a long-range sensor for impurities and a transfer channel for
quantum information.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Talk.
424 Buczek, P., A. Ernst, L. M. Sandratskii, and E. K. U. Gross.
Ab initio approach to magnon-electron coupling.
APS March Meeting 2011, Dallas, USA.
21. - 25.03.2011, Poster.
425 Buczek, P., A. Ernst, and L. M. Sandratskii.
Interface electron complexes and Landau spin-wave damping in ultrathin magnets.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
426 Buczek, P., F. Essenberger, A. Ernst, C. Bersier, L. M. Sandratskii, and E. K. U. Gross.
Ab initio theory of paramagnons in the normal state of unconventional superconductors.
Conference on Computational Physics (CCP 2011), Gatlinburg, USA.
30.10. - 03.11.2011, Talk.
427 Buczek, P., F. Essenberger, P. E. Trevisanutto, C. Bersier, A. Ernst, L. M. Sandratskii, E. V.
Chulkov, and E. K. U. Gross.
Ab initio approach to magnon-electron scattering.
Workshop “Superconductivity 100 Years Later: A Computational Approach” (SYLCA
136

Publications and presentations Contributed presentations
100), Alghero, Italy.
15. - 18.09.2011, Poster.
428 Cangi, A., D. Lee, P. Elliott, K. Burke, and E. K. U. Gross.
Electronic structure via potential functional approximations.
CECAM Workshop “How to Speed Up Progress and Reduce Empiricism in Density
Functional Theory”, Dublin, Ireland.
20. - 24.06.2011, Poster.
429 Casula, M., M. Calandra, G. Profeta, and F. Mauri.
Intercalant and intermolecular phonon assisted superconductivity in K-doped picene.
Workshop “Superconductivity 100 Years Later: A Computational Approach” (SYLCA
100), Alghero, Italy.
15. - 18.09.2011, Poster.
430 Chiang, C.-T., A. Winkelmann, M. Ellguth, A. A. Ünal, C. Tusche, and J. Kirschner.
Influence of the growth temperature on the electronic structure of ultrathin cobalt
films studied by spin-resolved photoemission.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
431 Chiang, C.-T., A. Winkelmann, J. Henk, P. Yu, and J. Kirschner.
Unoccupied quantum well states in ultrathin cobalt films studied by two-photon photoemission.
Winterschool on Ultrafast Processes in Condensed Matter (WUPCOM 2011), Reit im
Winkl, Germany.
20. - 25.02.2011, Talk.
432 Chopra, A., Y. S. Kim, D. Hesse, and M. Alexe.
Fabrication and microstructure of epitaxial, cation ordered and ferroelectric
PbSc0.5Ta0.5O3 thin films on buffered Si substrates by PLD.
First ESR Meeting “Single and multiphase ferroics and multiferroics with restricted geometries”
(COSTSIMUFER-ESR 2011), Diepenbeek, Belgium.
21. - 23.03.2011, Talk.
433 Chuang, T.-H., Y. Zhang, K. Zakeri Lori, and J. Kirschner.
Structural effects on magnon excitations in ultrathin Fe films.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
434 Corbetta, M., S. Ouazi, F. Donati, Y. Nahas, H. Oka, S. Wedekind, D. Sander, and
J. Kirschner.
Morphological, electronic and magnetic characterization of bulk Cr tips.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
435 Corbetta, M., S. Ouazi, F. Donati, Y. Nahas, H. Oka, S. Wedekind, D. Sander, and
J. Kirschner.
Magnetic response and spin polarization of bulk Cr tips for in-field spin polarized
scanning tunneling microscopy.
European School on Magnetism 2011 - Time-Dependent Phenomena in Magnetism,
137

Contributed presentations Publications and presentations
Targoviste, Romania.
22.08. - 02.09.2011, Poster.
436 Dabrowski, M., U. Bauer, M. Przybylski, and J. Kirschner.
Quantum oscillations of magnetic anisotropy in Co and Fe films on vicinal surfaces.
Workshop on Novel Trends in Optics and Magnetism of Nanostructures, Augustów,
Poland.
02. - 07.07.2011, Talk.
437 Dadwal, U., V. Pareek, R. Scholz, M. Reiche, P. Kumar, S. Chandra, and R. Singh.
Investigation of implantation-induced damage in indium phosphide for layer transfer
applications.
International Symposium on Semiconductor Materials and Devices (ISSMD), Vadodara,
India.
28. - 30.01.2011, Poster.
438 Dasa, T. R., P. A. Ignatiev, and V. S. Stepanyuk.
Magnetic properties of adatoms and chains on metal surfaces: The effect of relaxations
and electric field on MAE.
28th European Conference on Surface Science (ECOSS 28), Wroclaw, Poland.
28.08. - 02.09.2011, Poster.
439 Dasa, T. R., P. A. Ignatiev, and V. S. Stepanyuk.
Magnetic properties of adatoms and clusters on metal surfaces: The effect of electric
field on MAE.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
440 Das Kanungo, P., X. Ou, R. Koegler, A. A. Tonkikh, W. Skorupa, and P. Werner.
In-situ incorporation and distribution of boron in silicon nanowires.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
441 Dewhurst, J. K., S. Sharma, A. Sanna, and E. K. U. Gross.
Superconducting density functional theory bootstrap method.
Workshop “Superconductivity 100 Years Later: A Computational Approach” (SYLCA
100), Alghero, Italy.
15. - 18.09.2011, Poster.
442 Dhaka, A., D. Sander, and J. Kirschner.
NiO thickness and temperature dependent coercivity of Fe layers grown on
NiO/Ag(100).
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
443 Dhaka, A., D. Sander, and J. Kirschner.
Stress induced by NiO monolayers on Ag(100).
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
138

Publications and presentations Contributed presentations
444 Dhaka, R. S., F. O. Schumann, G. van Riessen, Z. Wei, and J. Kirschner.
Electron pair emission from a Cu(111) surface.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
445 Eich, F. G. and E. K. U. Gross.
Spin spirals in the uniform electron gas: Towards a new functional in SDFT.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
446 Eich, F. G. and E. K. U. Gross.
Spin spirals in the uniform electron gas: Towards a new functional in SDFT.
Gordon Research Conference on Time-Dependent Density-functional Theory, Biddeford,
USA.
14. - 19.08.2011, Talk.
447 Eich, F. G. and E. K. U. Gross.
Spin spirals in the uniform electron gas: Towards a new functional in SDFT.
Gordon Research Conference on Time-Dependent Density-functional Theory, Biddeford,
USA.
14. - 19.08.2011, Poster.
448 Ellguth, M., C. Tusche, C.-T. Chiang, A. A. Ünal, J. Henk, A. Winkelmann, and
J. Kirschner.
Photoelectron momentum mapping over the entire Brillouin zone: Experiment and
theory for Cu(111) and Cu(001).
28th European Conference on Surface Science (ECOSS 28), Wroclaw, Poland.
28.08. - 02.09.2011, Talk.
449 Ellguth, M., C. Tusche, C.-T. Chiang, A. A. Ünal, A. Winkelmann, and J. Kirschner.
Spin-resolved microspectroscopy of Co thin films on Cu(100) using one- and twophoton
photoemission.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
450 Eremeev, S. V., G. Bihlmayer, M. G. Vergniory, Y. M. Koroteev, T. V. Menshchikova,
J. Henk, A. Ernst, and E. V. Chulkov.
Ab initio electronic structure of thallium-based topological insulators.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Talk.
451 Ernst, A., J. Henk, E. V. Chulkov, I. V. Maznichenko, and I. Mertig.
Does magnetism destroy the Dirac state in a topological insulator?
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
452 Essenberger, F., P. Buczek, A. Ernst, J. K. Dewhurst, A. Sanna, and E. K. U. Gross.
Spin excitations in density functional theory for superconductors.
Workshop “Superconductivity 100 Years Later: A Computational Approach” (SYLCA
139

Contributed presentations Publications and presentations
100), Alghero, Italy.
15. - 18.09.2011, Poster.
453 Essenberger, F., P. Buczek, A. Ernst, L. M. Sandratskii, and E. K. U. Gross.
Spin excitations in density functional theory for superconductors.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Poster.
454 Essenberger, F., P. Buczek, A. Ernst, S. Sharma, J. K. Dewhurst, C. Bersier, L. M. Sandratskii,
and E. K. U. Gross.
Spin excitations in density functional theory for superconductors.
ETSF Young Researchers’ Meeting 2011, Naples, Italy.
16. - 20.05.2011, Poster.
455 Fischer, G., N. Sanchez, W. A. Adeagbo, M. Lüders, Z. Szotek, W. Temmerman, A. Ernst,
W. Hergert, and M. C. Muoz.
Magnetic properties of polar ZnO surfaces.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Poster.
456 Gao, X. S., M. H. Qin, F. Xue, J. M. Liu, J. Y. Dai, B. J. Rodriguez, L. F. Liu, M. Alexe, and
D. Hesse.
Complex polarization patterns in nanoferroelectrics and ferroelectric tunneling in
nanocapacitors.
International Conference on Materials for Advanced Technologies (ICMAT 2011), Singapore,
Republic of Singapore.
26.06. - 01.07.2011, Talk.
457 Geyer, N., B. Fuhrmann, H. S. Leipner, A. A. Tonkikh, and P. Werner.
Metal-assisted chemical etching and characterization of Si and Si/Ge nanowires.
Materials Research Society Spring Meeting (MRS), San Francisco, USA.
25. - 29.04.2011, Talk.
458 Geyer, N., B. Fuhrmann, H. S. Leipner, and P. Werner.
Formation process of silicon nanowires by metal-assisted etching.
219th Electrochemical Society Meeting, Montreal, Canada.
01. - 06.05.2011, Talk.
459 Geyer, N., A. A. Tonkikh, B. Fuhrmann, J. de Boor, H. S. Leipner, and P. Werner.
Tailoring the properties of silicon nanowires fabricated by metal-assisted chemical
etching.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011, Talk.
460 Geyer, N.
Catalytic etching of Si nanopillars.
Christian-Albrechts-Universität, Kiel, Germany.
02.11.2010, Talk.
461 Giebels, F., H. Gollisch, and R. Feder.
Spin-orbit effects in two-electron emission from ferromagnets.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
140

Publications and presentations Contributed presentations
462 Gierz, I., J. Henk, H. Höchst, C. R. Ast, and K. Kern.
Illuminating the dark corridor in graphene: Polarization dependence of angular resolved
photoemission spectroscopy.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
463 Glawe, H., A. Sanna, J. K. Dewhurst, and E. K. U. Gross.
Organizing broad material searches for superconductivity.
ETSF Young Researchers’ Meeting 2011, Naples, Italy.
16. - 20.05.2011, Poster.
464 Goetze, S., D. Pantel, M. Alexe, and D. Hesse.
Growth of epitaxial multiferroic tunnelling heterostructures by pulsed laser deposition.
471. Wilhelm and Else Heraeus Seminar: ”Functional Magnetoelectric Oxide Heterostructures”,
Bad Honnef, Germany.
05. - 07.01.2011, Poster.
465 Goetze, S., D. Pantel, M. Alexe, and D. Hesse.
Growth of epitaxial multiferroic tunnelling heterostructures by pulsed laser deposition.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
466 Grenzer, J., O. D. Roshchupkina, R. Kögler, P. Das Kanungo, and P. Werner.
Structural investigations of ion beam doped silicon nanowires.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
467 Hellgren, M. and E. K. U. Gross.
Discontinuities of the exchange-correlation kernel and charge-transfer excitations in
TDDFT.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
468 Hellgren, M. and E. K. U. Gross.
Discontinuities of the exchange-correlation kernel and charge-transfer excitations in
TDDFT.
15th International Workshop on Computational Physics and Materials Science: Total
Energy and Force Methods, Trieste, Italy.
13. - 15.01.2011, Poster.
469 Henk, J., A. Ernst, S. V. Eremeev, and E. V. Chulkov.
Complex spin structure of the topological insulator Bi2Te3.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
470 Herschbach, C., M. Gradhand, D. V. Fedorov, P. Zahn, and I. Mertig.
Skew-scattering contribution to the spin Hall effect in metallic slabs.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Poster.
141

Contributed presentations Publications and presentations
471 Hesse, D.
Size effects, switching mechanisms and domains in nanoscale epitaxial ferroelectrics.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011, Talk.
472 Hillebrand, R., E. Pippel, D. Hesse, and I. Vrejoiu.
Atomic scale investigations of interfaces in perovskite superlattices based on CScorrected
HAADF-STEM and image simulations.
Microscopy Conference 2011 (MC2011), Kiel, Germany.
28.08. - 02.09.2011, Poster.
473 Himcinschi, C., I. Vrejoiu, S. Bahmann, V. Kannan, A. Talkenberger, C. Röder, D. R. T.
Zahn, A. A. Belik, and J. Kortus.
Optical properties of BiCrO3.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
474 Hoffmann, M., W. Hergert, E. Nurmi, K. Kokko, A. Marmodoro, and A. Ernst.
Ordered and disordered phases in the Pd-Ag system: Elastic properties.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Poster.
475 Hoffmann, M., E. Nurmi, K. Kokko, A. Ernst, and W. Hergert.
Bulk ordering and surface segregation for defects in NiO.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
476 Hölzer, M., P. Buczek, H. Winter, and A. Ernst.
Lattice dynamics of nanostructures in linear-response KKR.
Thermoelektrischer Doktoranden-Workshop des DFG-Schwerpunktprogramms SPP
1386, Cuxhaven, Germany.
09. - 12.08.2011, Talk.
477 Hölzer, M., P. Buczek, H. Winter, and A. Ernst.
Linear-response calculations of phonon frequencies in KKR.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Poster.
478 Ignatiev, P. A., O. O. Brovko, and V. S. Stepanyuk.
Bulk states confinement as a long-range sensor for impurities and a quantum information
transfer channel.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
479 Ignatiev, P. A. and V. S. Stepanyuk.
Effect of the external electric field on surface states.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Poster.
142

Publications and presentations Contributed presentations
480 Ignatiev, P. A., Y. Zhang, K. Zakeri Lori, V. S. Stepanyuk, and J. Kirschner.
Surface phonons of oxygen passivated Fe(001).
28th European Conference on Surface Science (ECOSS 28), Wroclaw, Poland.
28.08. - 02.09.2011, Poster.
481 Jacob, D.
Kondo effect in molecules and nanocontacts from first principles.
CECAM Workshop “Perspectives and Challenges of Many-Particle Methods”, Bremen,
Germany.
19. - 23.09.2011, Poster.
482 Jacob, D.
Molecular DMFT calculations of Co dimers in metal nanocontacts.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
483 Johann, F., M. Arredondo, D. Biggemann, A. Morelli, and I. Vrejoiu.
Epitaxial strain and electric boundary condition effects on the structural properties of
BiFeO3 films.
Materials Research Society Spring Meeting (MRS), San Francisco, USA.
25. - 29.04.2011, Poster.
484 Johann, F., A. Morelli, and I. Vrejoiu.
Fabrication of epitaxial BiFeO3 nanostructures by chemical etching.
International Symposium on Integrated Functionalities (ISIF 2011), Cambridge, UK.
31.07. - 04.08.2011, Talk.
485 Kannan, V., F. Johann, A. Morelli, M. Arredondo, E. Pippel, and I. Vrejoiu.
Fabrication and multiferroic properties of BiFeO3/BiCrO3 perovskite heterostructures.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
486 Kiel, M., S. Großer, A. Höfer, K. Duncker, and W. Widdra.
Two-photon photoemission versus scanning tunneling spectroscopy at ultrathin
NiO(100) films.
Frontiers in InterfacE Science - Theory and Experiment (FIESTAE 2011), Berlin, Germany.
29.06.2011, Poster.
487 Knez, M., S.-M. Lee, V. Ischenko, E. Pippel, A. Masic, O. Moutanabbir, and P. Fratzl.
A route towards metal-polymer hybrid materials prepared by vapor phase infiltration.
11th International Conference on Atomic Layer Deposition, Cambridge, USA.
29.06.2011, Talk.
488 Knez, M., Y. Qin, Y. Yang, R. Scholz, and E. Pippel.
Oxidation behavior of Cu nanoparticles embedded in porous alumina films.
11th International Conference on Atomic Layer Deposition, Cambridge, USA.
29.06.2011, Talk.
143

Contributed presentations Publications and presentations
489 Koegler, R., X. Ou, N. Geyer, P. Das Kanungo, D. Schwen, W. Skorupa, and P. Werner.
Acceptor deactivation in silicon nanowires analyzed by scanning spreading resistance
microscopy.
14th International Conference on Gettering and Defect Engineering in Semiconductor
Technology (GADEST 2011), Loipersdorf, Austria.
25. - 30.09.2011, Poster.
490 Köstner, S. and J. Bauer.
Extended depth of focus imaging and infrared tomography of precipitates in solar
grade silicon.
6th FIB/SEM D-A-CH Workshop, Zurich, Switzerland.
27. - 29.06.2011, Poster.
491 Köstner, S. and J. Bauer.
Extended depth of focus imaging and infrared tomography of precipitates in solar
grade silicon.
Joint Annual Meeting of the Swiss Physical Society and Austrian Physical Society with
Swiss and Austrian Societies for Astronomy and Astrophysics, Lausanne, Switzerland.
15. - 17.06.2011, Poster.
492 Köstner, S. and R. Buchwald.
The investigation about shunting defects in wafers and solar cells with optical, electrical
and magnetic measurement methods.
XIVth International Conference on Gettering and Defect Engineering in Semiconductor
Technology (GADEST 2011), Loipersdorf, Austria.
25. - 30.09.2011, Poster.
493 Krug, I., N. Barrett, A. Morelli, I. Vrejoiu, A. Besmehn, M. Patt, O. Renault, and C. M.
Schneider.
Energy-filtered PEEM at ferroelectric nanostructures: Fingerprints of the ferroelectric
polarization in the electronic structure of PbZr0.52Ti0.48O3.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
494 Lana Gastelois, P., A. M. Silva, W. A. A. Macedo, M. Przybylski, W. Keune, J. Kirschner,
B. Krumme, and H. Wende.
Depth-dependent spin structure in epitaxial FeCo films on Rh(001) determined by
conversion electron Mössbauer spectroscopy.
55th Annual Conference on Magnetism & Magnetic Materials, Atlanta, USA.
14. - 19.11.2010, Talk.
495 Lausch, D., M. Werner, O. Breitenstein, S. Swatek, J. Schneider, and C. Hagendorf.
Non-destructive p-n junction testing on thin film solar cells.
26th European Photovoltaic Solar Energy Conference and Exhibition (26th EU PVSEC),
Hamburg, Germany.
05. - 09.09.2011, Poster.
496 Linscheid, A., A. Sanna, A. Floris, and E. K. U. Gross.
Real-space structure of the superconducting order parameter.
Workshop “Superconductivity 100 Years Later: A Computational Approach” (SYLCA
100), Alghero, Italy.
15. - 18.09.2011, Poster.
144

Publications and presentations Contributed presentations
497 Liu, L. F.
Nanoporous Pt-based alloy nanostructures: Fabrication, characterization and electrocatalytic
properties.
5th International Meeting on Developments in Materials, Processes and Applications
of Emerging Technologies, Alvor, Portugal.
27. - 29.06.2011, Talk.
498 Lobanov, D. N., A. V. Antonov, M. N. Drozdov, K. E. Kudryavtsev, A. V. Novikov,
M. Shaleev, D. Shengurov, P. Werner, D. V. Yurasov, Z. F. Krasilnik, and N. D. Zakharov.
The effect of structure parameters on the growth and optical properties of multilayer
structures with self-assembled Ge(Si)/Si(001) islands.
7th International Conference on Si Epitaxy and Heterostructures (ICSI-7), Leuven, Belgium.
28.08. - 01.09.2011, Poster.
499 Lu, X. L., Y. S. Kim, S. Goetze, P. Werner, M. Alexe, and D. Hesse.
Highly ordered multiferroic nanocomposite arrays: Fabrication and properties.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
500 Marmodoro, A., J. Staunton, and A. Ernst.
Short-range ordering beyond the non-local coherent potential approximation.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Talk.
501 Matyssek, C., J. Niegemann, W. Hergert, and K. Busch.
Simulating electron energy loss spectra using the discontinuous Galerkin time domain
method.
3rd International Workshop on Theoretical and Computational Nano-Photonics
(TaCoNa-Photonics 2010), Bad Honnef, Germany.
03. - 05.11.2010, Talk.
502 Matyssek, C.
Simulating electron energy loss spectra using the discontinuous Galerkin time domain
method.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
503 Matyssek, C.
T-matrix method and discontinuous Galerkin time domain method: Two new frameworks
for electron energy loss spectra calculations.
IWT Workshop 2011, Institut für Werkstofftechnik, Bremen, Germany.
24.03.2011, Talk.
504 Mensah, S. L., A. T. Vogel, J. V. Wittemann, J. de Boor, and V. Schmidt.
Effect of temperature, pressure and precursor flux ratios on InSb thin film growth:
Morphology and properties.
American Physical Society Meeting 2011, Dallas, USA.
21. - 25.03.2011, Poster.
145

Contributed presentations Publications and presentations
505 Meyerheim, H. L., F. Klimenta, A. Ernst, K. Mohseni, S. A. Ostanin, M. Fechner, S. S.
Parihar, I. V. Maznichenko, I. Mertig, and J. Kirschner.
Structural secrets of multiferroic interfaces.
10th International Conference on the Structure of Surfaces (ICSOS-10), Hong Kong
SAR, PR China.
01. - 05.08.2011, Talk.
506 Meyerheim, H. L., F. Klimenta, A. Ernst, K. Mohseni, S. A. Ostanin, M. Fechner, S. S.
Parihar, I. V. Maznichenko, I. Mertig, and J. Kirschner.
The structure of the multiferroic BaTiO3/Fe(001) interface.
56th Annual Conference on Magnetics & Magnetic Materials, Scottsdale, USA.
30.10. - 03.11.2011, Talk.
507 Meyerheim, H. L., J.-M. Tonnerre, L. M. Sandratskii, H. C. N. Tolentino, M. Przybylski,
F. Yildiz, X. L. Fu, E. Bontempi, A. Ramos, S. Grenier, and J. Kirschner.
New model for magnetism in ultrathin fcc Fe-films on Cu(001).
Moscow International Symposium on Magnetism (MISM), Moscow, Russia.
21. - 25.08.2011, Poster.
508 Morelli, A., F. Johann, N. Schammelt, M. Alexe, and I. Vrejoiu.
Ferroelectric domain configuration of nanostructured epitaxial bismuth ferrite thin
films.
European Meeting on Ferroelectricity (EMF 2011), Bordeaux, France.
26.06. - 02.07.2011, Talk.
509 Morelli, A., F. Johann, N. Schammelt, and I. Vrejoiu.
Switching properties of nanostructures of epitaxial bismuth ferrite.
International Symposium on Integrated Functionalities (ISIF 2011), Cambridge, UK.
31.07. - 04.08.2011, Talk.
510 Moutanabbir, O., A. Hähnel, M. Reiche, W. Erfurth, A. Tarun, N. Hayazawa, S. Kawata,
F. Naumann, and M. Petzold.
Strain nano-engineering: SSOI as a playground.
The 219th Meeting of the Electrochemical Society Symposium E8: Advanced
Semiconductor-on-Insulator Technology and Related Physics 15, Quebec, Canada.
01. - 06.05.2011, Talk.
511 Moutanabbir, O., D. Isheim, H. Blumtritt, U. Gösele, and D. N. Seidman.
Atom-probe tomographic analyses of Al-catalyst grown Si nanowires.
Materials Research Society Fall Meeting (MRS), Boston, USA.
29.11. - 03.12.2010, Talk.
512 Moutanabbir, O., D. Isheim, Y. Kawamura, K. M. Itoh, and D. N. Seidman.
Sub-nanometer resolution 3D mapping of isotopically modulated Si multilayers by
atom-probe tomography.
2011 TMS Annual Meeting & Exhibition, Symposium: Functional and Structural Nanomaterials:
Fabrication, Properties, Applications and Implications, San Diego, USA.
27.02. - 03.03.2011, Talk.
513 Moutanabbir, O., A. Tarun, N. Hayazawa, M. Reiche, and S. Kawata.
TO and LO phonon profiles in single strain silicon nanowires.
7th International Conference on Si Epitaxy and Heterostructures, Leuven, Belgium.
28.08. - 02.09.2011, Poster.
146

Publications and presentations Contributed presentations
514 Müller, S., H. von Wenckstern, O. Breitenstein, J. Lenzner, and M. Grundmann.
Microscopic identification of hot spots in multi-barrier Schottky contacts on pulsed
laser deposition grown zinc oxide thin films.
Workshop on Defects in Semiconductors and their Characterization, Leipzig, Germany.
20. - 21.09.2011, Poster.
515 Negulyaev, N. N., L. Niebergall, L. Juarez Reyes, J. Dorantes-Dávila, G. Pastor, and V. S.
Stepanyuk.
Strong enhancement of magnetic anisotropy energy in alloyed nanowires.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
516 Negulyaev, N. N., V. S. Stepanyuk, W. Hergert, and J. Kirschner.
Electric field as a switching tool for magnetic states in atomic-scale nanostructures.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
517 Odashima, M. M. and K. Capelle.
Non-empirical hyper-generalized gradient functionals from the Lieb-Oxford bound.
CECAM Workshop “How To Speed Up Progress and Reduce Empiricism in Density
Functional Theory”, Dublin, Ireland.
20. - 24.06.2011, Poster.
518 Oka, H., P. A. Ignatiev, S. Wedekind, G. Rodary, L. Niebergall, V. S. Stepanyuk,
D. Sander, and J. Kirschner.
Spin-dependent quantum interference within a single magnetic nanostructure.
18th Interdisciplinary Surface Science Conference (ISSC-18), Warwick, UK.
04. - 07.04.2011, Poster.
519 Oka, H., P. A. Ignatiev, S. Wedekind, G. Rodary, L. Niebergall, V. S. Stepanyuk,
D. Sander, and J. Kirschner.
Spin-dependent quantum interference within a single magnetic nanostructure.
International Conference of the Asian Union of Magnetic Societies (ICAUMS 2010),
Jeju, Korea.
05. - 09.12.2010, Talk.
520 Oka, H., P. A. Ignatiev, S. Wedekind, G. Rodary, L. Niebergall, V. S. Stepanyuk,
D. Sander, and J. Kirschner.
Spin-dependent quantum interference within a single Co island.
International Colloquium on Scanning Probe Microscopy (ICSPM), Atagawa, Japan.
09. - 11.12.2010, Talk.
521 Oka, H., P. A. Ignatiev, S. Wedekind, G. Rodary, L. Niebergall, V. S. Stepanyuk,
D. Sander, and J. Kirschner.
Qualitative extraction of spin polarization on a single magnetic nanostructure.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
147

Contributed presentations Publications and presentations
522 Ouazi, S., M. Corbetta, F. Donati, A. Li Bassi, M. Passoni, C. S. Casari, Y. Nahas, H. Oka,
S. Wedekind, G. Rodary, D. Sander, and J. Kirschner.
Spin-polarized scanning tunneling microscopy of Co nano-islands on Cu(111): The
use of bulk Cr tips.
55th Annual Conference on Magnetism and Magnetic Materials, Atlanta, USA.
14. - 18.11.2010, Talk.
523 Ouazi, S., S. Wedekind, G. Rodary, H. Oka, M. Corbetta, J. Borme, Y. Nahas, D. Sander,
and J. Kirschner.
Magnetic switching fields of individual Co nanoislands.
Recent Trends in Nanomagnetism, Spintronics and their Applications, Bilbao, Spain.
01. - 04.06.2011, Talk.
524 Pantel, D., S. Goetze, D. Hesse, and M. Alexe.
Resistive switching and 4-state memory in ultrathin ferroelectric barriers.
Dresden Microelectronics Academy, Dresden, Germany.
05.09.2011, Poster.
525 Pantel, D., S. Goetze, D. Hesse, and M. Alexe.
Correlation of polarization direction and resistance in metal / ferroelectric /metal heterostructures
with PbZr0.2Ti0.8O3 barriers.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011, Talk.
526 Pantel, D., S. Goetze, D. Hesse, and M. Alexe.
Electroresistance effects in ultrathin ferroelectric barriers.
471. Wilhelm and Else Heraeus Seminar: ”Functional Magnetoelectric Oxide Heterostructures”,
Bad Honnef, Germany.
05. - 07.01.2011, Poster.
527 Pantel, D., S. Goetze, D. Hesse, and M. Alexe.
Electroresistance effects in ultrathin ferroelectric barriers.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
528 Pantel, D., S. Goetze, D. Hesse, and M. Alexe.
Electroresistance and tunnel magnetoresistance in ferroelectric Pb(Zr0.2Ti0.8)O3 barriers.
International Symposium on Integrated Functionalities (ISIF 2011), Cambridge, UK.
31.07. - 04.08.2011, Talk.
529 Pazgan, M., C.-T. Chiang, A. Winkelmann, and J. Kirschner.
Second harmonic generation and two-photon photoemission from Cs on Cu(111).
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
530 Pazgan, M., C.-T. Chiang, A. Winkelmann, and J. Kirschner.
Second harmonic generation and two-photon photoemission from Cs on Cu(111).
Workshop on Novel Trends in Optics and Magnetism of Nanostructures, Augustów,
Poland.
02. - 07.07.2011, Poster.
148

Publications and presentations Contributed presentations
531 Perlt, S., T. Höche, J. Dadda, E. Müller, P. Bauer Pereira, R. P. Hermann, M. Sarahan,
E. Pippel, and R. Brydson.
Correlation between microstructure and thermoelectric properties of AgPb18SbTe20
(LAST-18).
9th European Conference on Thermoelectrics (9th ECT 2011), Thessaloniki, Greece.
28. - 30.09.2011, Talk.
532 Phark, S.-H., J. Borme, A. L. Vanegas, M. Corbetta, D. Sander, and J. Kirschner.
Scanning tunneling microscopy and spectroscopy studies on single layer graphene
nanostructures on Ir(111).
Dasan Conference on Graphene - Science and Technology, Jeju, South Korea.
10. - 12.11.2010, Poster.
533 Premper, J., D. Sander, and J. Kirschner.
Surface stress and MOKE-measurements down to 30 K.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
534 Premper, J., D. Sander, and J. Kirschner.
Surface stress change during condensation of inert gases.
7th Brazilian/German Workshop on Applied Surface Science, Armação de Buzios,
Brazil.
03. - 08.04.2011, Poster.
535 Proetto, C. R., S. Pittalis, A. Floris, A. Sanna, C. Bersier, K. Burke, and E. K. U. Gross.
Exact conditions and functional construction in finite temperature density functional
theory.
14th International Density Functional Theory Conference: Applications in Physics,
Chemistry, Biology, Pharmacy (DFT 2011), Athens, Greece.
29.08. - 02.09.2011, Talk.
536 Proetto, C. R., S. Pittalis, A. Floris, A. Sanna, C. Bersier, K. Burke, and E. K. U. Gross.
Exact conditions and functional construction in finite temperature density functional
theory.
CECAM Workshop “How to Speed Up Progress and Reduce Empiricism in Density
Functional Theory”, Dublin, Ireland.
20. - 24.06.2011, Poster.
537 Przybylski, M., J.-M. Tonnerre, F. Yildiz, H. C. N. Tolentino, and J. Kirschner.
Non-collinear magnetic profile in (Rh/Fe1−xCox)2/Rh(001) bilayer probed by polarized
soft X-ray resonant magnetic reflectivity.
56th Annual Conference on Magnetism and Magnetic Materials, Scottsdale, USA.
30.10. - 03.11.2011, Talk.
538 Rangel-Kuoppa, V.-T., A. A. Tonkikh, N. D. Zakharov, P. Werner, and W. Jantsch.
Capacitance, voltage and DLTS of pyramid-shape Ge quantum dots embedded on ntype
silicon.
14th International Conference on Gettering and Defect Engineering in Semiconductor
Technology (GADEST 2011), Loipersdorf, Austria.
25. - 30.09.2011, Poster.
149

Contributed presentations Publications and presentations
539 Röder, F., M. Arredondo, I. Vrejoiu, and D. Hesse.
Decay of magnetisation in multiferroic heterostructures of La0.7Sr0.3MnO3/
PbZrxTi1−xO3 bilayers revealed by electron holography.
Microscopy Conference 2011 (MC2011), Kiel, Germany.
28.08. - 02.09.2011, Talk.
540 Rodriguez, B. J., X. S. Gao, L. F. Liu, W. Lee, I. I. Naumov, A. M. Bratkovsky, D. Hesse,
and M. Alexe.
Vortex polarization states in nanoscale ferroelectric arrays.
2010 Conference on Optoelectronic and Microelectronic Materials and Devices
(COMMAD2010), Canberra, Australia.
12. - 15.12.2010, Talk.
541 Rohr, D. R. and M. Hellgren.
Self-consistent random phase approximation for molecules.
CECAM Workshop on “How to Speed Up Progress and Reduce Empiricism in Density
Functional Theory”, Dublin, Ireland.
20. - 24.06.2011, Poster.
542 Rohr, D. R. and M. Hellgren.
Self-consistent random phase approximation for molecules.
CECAM Workshop “Hands-On Tutorial: Density Functional Theory and Beyond, Concepts
and Applications”, Berlin, Germany.
12. - 21.07.2011, Poster.
543 Rohr, D. R. and M. Hellgren.
Self-consistent random phase approximation for molecules.
47th Symposium on Theoretical Chemistry, Sursee, Switzerland.
21. - 25.08.2011, Poster.
544 Roy Chaudhuri, A., M. Arredondo, A. Hähnel, A. Morelli, M. Becker, M. Alexe, and
I. Vrejoiu.
(Anti)ferroelectric PbZrO3 epitaxial thin films.
Materials Research Society Spring Meeting (MRS), San Francisco, USA.
25. - 29.04.2011, Talk.
545 Roy Chaudhuri, A., M. Arredondo, A. Hähnel, A. Morelli, M. Becker, M. Alexe, and
I. Vrejoiu.
Room temperature ferroelectricity in strained epitaxial PbZrO3 thin films.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011, Talk.
546 Roy Chaudhuri, A. and S. B. Krupanidhi.
Engineered perovskite-based artificial biferroic heterostructures.
Materials Research Society Spring Meeting (MRS), San Francisco, USA.
25. - 29.04.2011, Poster.
547 Roy Chaudhuri, A.
Epitaxial perovskite-based functional oxide thin films.
Leibniz Universität Hannover, Institut für Materialien und Bauelemente der Elektronik,
Hannover, Germany.
01.07.2011, Talk.
150

Publications and presentations Contributed presentations
548 Sakshath, S., S. V. Bhat, A. P. S. Kumar, D. Sander, and J. Kirschner.
Enhancement of the uniaxial magnetic anisotropy in Fe thin films grown on GaAs(001)
with an MgO underlayer.
55th Annual Conference on Magnetism & Magnetic Materials, Atlanta, USA.
14. - 19.11.2010, Talk.
549 Sandratskii, L. M. and P. Buczek.
Non-adiabatic study of spin-wave excitations in antiferromagnetic and ferromagnetic
FeRh.
International Focus Workshop on Quantum Simulations and Design (QSD11), Dresden,
Germany.
27. - 29.09.2011, Poster.
550 Sanna, A.
Eliashberg, SCDFT theory and phonon-mediated superconductivity.
ETSF Workshop on Vibrational Coupling, Seggauberg, Austria.
10. - 12.08.2011, Talk.
551 Schaffarzik, D., D. Zickermann, J. Bauer, C. Strümpel, and J. Hummel.
Integral characterization: Full tracebility from feedstock to cell.
26th European Photovoltaic Solar Energy Conference and Exhibition (26th EU PVSEC),
Hamburg, Germany.
05. - 09.09.2011, Talk.
552 Scheerschmidt, K., C. L. Zheng, H. Kirmse, I. Häusler, and W. Neumann.
Molecular dynamics simulations of (Si,Ge) quantum dots to quantify the shape analysis
by electron holographic phase measurements.
Microscopy Conference 2011 (MC2011), Kiel, Germany.
28.08. - 02.09.2011, Poster.
553 Scheerschmidt, K.
Electron crystallography via local TEM parameter determination for mixed type potentials
using inverse object retrieval.
Microscopy Conference 2011 (MC2011), Kiel, Germany.
28.08. - 02.09.2011, Talk.
554 Schumann, F. O., L. Behnke, C.-H. Li, and J. Kirschner.
Electron pair emission from NiO/Ag(100) films.
28th European Conference on Surface Science (ECOSS 28), Wroclaw, Poland.
28.08. - 02.09.2011, Talk.
555 Schumann, F. O., Z. Wei, R. S. Dhaka, and J. Kirschner.
The role of diffraction in (e,2e) experiments.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
556 Schumann, F. O., Z. Wei, R. S. Dhaka, and J. Kirschner.
The role of diffraction in (e,2e).
XXVII International Conference on Photonic, Electronic and Atomic Collisions, Belfast,
UK.
27.07. - 02.08.2011, Poster.
151

Contributed presentations Publications and presentations
557 Sharma, S., J. K. Dewhurst, and E. K. U. Gross.
Treatment of strongly correlated systems within the framework of reduced density matrix
functional theory.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
558 Sharma, S., J. K. Dewhurst, A. Sanna, and E. K. U. Gross.
Self-consistent exchange-correlation kernel for time-dependent density functional theory.
Workshop “Superconductivity 100 Years Later: A Computational Approach” (SYLCA
100), Alghero, Italy.
15. - 18.09.2011, Poster.
559 Singh, R., U. Dadwal, R. Scholz, M. Reiche, and O. Moutanabbir.
Investigation of the ion-cut process in hydrogen implanted GaN for thin film layer
transfer applications.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011, Talk.
560 Talalaev, V. G., A. V. Senichev, B. Novikov, J. Tomm, N. D. Zakharov, P. Werner, G. E.
Cirlin, A. D. Bouravleuv, and V. Ustinov.
Tunnel-injection nanostructures with ultrathin barriers: Carrier transport and emission
kinetics.
10th Conference on Semiconductors, Nizhny Novgorod, Russia.
19. - 23.09.2011, Talk.
561 Talalaev, V. G., A. A. Tonkikh, J. Schilling, A. V. Novikov, N. D. Zakharov, and P. Werner.
Antimony mediated Ge/Si(100) quantum dots: growth and properties.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011, Talk.
562 Talkenberger, A., C. Himcinschi, C. Röder, T. Weißbach, J. Kortus, V. Kannan,
M. Arredondo, I. Vrejoiu, and D. Rafaja.
Raman spectroscopic investigations of epitaxial BiCrO3 thin films on different substrates.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
563 Tao, K., I. Rungger, S. Sanvito, and V. S. Stepanyuk.
Quantum conductance between the STM tip and magnetic clusters on metal surfaces:
Ab initio studies.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
564 Tao, K. and V. S. Stepanyuk.
Tailoring electronic and transport properties of magnetic adatoms and dimers on metal
surfaces: Ab initio studies.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Poster.
152

Publications and presentations Contributed presentations
565 Tao, K. and V. S. Stepanyuk.
Tuning electronic and transport properties of magnetic dimers on metal surfaces with
a STM tip: Ab initio studies.
28th European Conference on Surface Science (ECOSS 28), Wroclaw, Poland.
28.08. - 02.09.2011, Talk.
566 Tarun, A., N. Hayazawa, S. Kawata, and O. Moutanabbir.
LO and TO phonon profiles in strained Si-nanowire directly on oxide.
The 2011 Silicon Nanoelectronics Workshop, Kyoto, Japan.
12. - 13.06.2011, Talk.
567 Tauber, K., M. Gradhand, D. V. Fedorov, I. Mertig, and B. L. Györffy.
Matrix form of the Boltzmann equation for particles with charge and spin.
Psi-k Workshop on KKR and Related Greens Function Methods, Halle, Germany.
08. - 10.07.2011, Poster.
568 Tauber, K.
Boltzmann equation for charged particles with spin.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
569 Thakur, A. and J. Berakdar.
Self focusing and defocusing of twisted light in nonlinear media.
42nd Annual DAMOP Meeting, Atlanta, USA.
13. - 17.06.2011, Poster.
570 Tonkikh, A. A., N. Geyer, P. Werner, B. Fuhrmann, and H. S. Leipner.
Silicon nanowire heterostructures of porous/crystalline silicon.
Xth Russian Conference on Semiconductor Physics, Nizhni Novgorod, Russia.
19. - 23.09.2011, Poster.
571 Tonkikh, A. A., A. V. Senichev, N. D. Zakharov, A. V. Novikov, K. E. Kudryavtsev, V. G.
Talalaev, B. Fuhrmann, H. S. Leipner, V. Y. Davydov, A. N. Smirnov, and P. Werner.
Sb mediated Ge/Si(100) quantum dots for Si based photonics.
8th International Conference on Group IV Photonics, London, UK.
14. - 16.09.2011, Poster.
572 Tonkikh, A. A., N. D. Zakharov, V. G. Talalaev, A. V. Novikov, K. E. Kudryavtsev,
B. Fuhrmann, H. S. Leipner, and P. Werner.
Morphology and luminescence properties of Sb mediated Ge/Si quantum dots.
16th European Molecular Beam Epitaxy Workshop (Euro-MBE 2011), Alpe d’Huez,
France.
20. - 23.03.2011, Talk.
573 Tonkikh, A. A., N. D. Zakharov, V. G. Talalaev, A. V. Novikov, K. E. Kudryavtsev,
B. Fuhrmann, H. S. Leipner, V. Y. Davydov, A. N. Smirnov, and P. Werner.
Sb mediated Ge/Si quantum dots: Growth and properties.
7th International Conference on Si epitaxy and heterostructures, Leuven, Belgium.
28.08. - 02.09.2011, Poster.
153

Contributed presentations Publications and presentations
574 Tusche, C., M. Ellguth, A. A. Ünal, C.-T. Chiang, A. Winkelmann, A. Krasyuk, and
J. Kirschner.
A spin polarizing electron mirror for spin-resolved photoelectron microscopy.
28th European Conference on Surface Science (ECOSS 28), Wroclaw, Poland.
28.08. - 02.09.2011, Talk.
575 Tusche, C., M. Ellguth, A. A. Ünal, A. Winkelmann, A. Krasyuk, and J. Kirschner.
A spin polarizing electron mirror for spin-resolved photoelectron microscopy.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
576 Ünal, A. A., C. Tusche, F. Bisio, A. Winkelmann, and J. Kirschner.
Spin-orbit split occupied and unoccupied surface states of Bi alloys on Cu(111) and
Ag(111).
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
577 Vogel, A. T.
Characterization of InSb nanowire arrays grown by chemical beam epitaxy.
Materials Research Society Fall Meeting (MRS), Boston, USA.
29.11. - 03.12.2010, Poster.
578 Vogel, A. T.
Growth and characterization of InSb nanowires by chemical beam epitaxy.
Materials Research Society Spring Meeting (MRS), San Francisco, USA.
25. - 29.04.2011, Talk.
579 Vogel, A. T.
Growth mechanisms of InSb nanowires by chemical beam epitaxy.
Materials Research Society Fall Meeting (MRS), Boston, USA.
29.11. - 03.12.2010, Talk.
580 Vogel, A. T.
Growth mechanisms of InSb nanowires grown by chemical beam epitaxy.
5th Workshop on Nanowire Growth, Rome, Italy.
04. - 05.11.2010, Poster.
581 Vrejoiu, I., A. Morelli, and D. Biggemann.
Epitaxial submicron-sized heterostructures of ferroelectric and ferromagnetic/ferrimagnetic
oxides.
International Symposium on Integrated Functionalities (ISIF 2011), Cambridge, UK.
31.07. - 04.08.2011, Talk.
582 Vrejoiu, I., M. Ziese, E. Pippel, E. Nikulina, and D. Hesse.
Structural investigations and magnetic interlayer coupling in R1−xAxMnO3/SrRuO3 superlattices.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011, Talk.
154

Publications and presentations Contributed presentations
583 Wedekind, S., J. Borme, S. Ouazi, Y. Nahas, M. Corbetta, G. Rodary, H. Oka, D. Sander,
and J. Kirschner.
Switching fields of individual Co nanoislands.
IEEE International Magnetics Conference (Intermag 2011), Taipei, Taiwan.
25. - 29.04.2011, Talk.
584 Wedekind, S., M. Corbetta, S. Ouazi, F. Donati, Y. Nahas, H. Oka, D. Sander, and
J. Kirschner.
The use of bulk Cr tips in spin-polarized scanning tunneling microscopy.
IEEE International Magnetics Conference (Intermag 2011), Taipei, Taiwan.
25. - 29.04.2011, Talk.
585 Wei, Z., G. van Riessen, R. S. Dhaka, C. Winkler, F. O. Schumann, and J. Kirschner.
Double photoemission illuminates the Auger process.
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
586 Widdra, W.
A combined STS and 2PPE study on ultrathin NiO thin films.
Winter School on Ultrafast Processes in Condensed Matter, Reit im Winkl, Germany.
21.02.2011, Talk.
587 Widdra, W.
Electronic properties on NiO thin films: A combined STM, STS, and 2PPE study.
Symposium on Surface Science, Baqueira Beret, Spain.
07.03.2011, Talk.
588 Winkelmann, A., C. Tusche, M. Ellguth, A. A. Ünal, J. Henk, and J. Kirschner.
Photoelectron-momentum mapping over the whole hemisphere: Experiment and theory
for Cu(111), Ag(111), and Cu(001).
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Talk.
589 Winkelmann, A. and M. Vos.
High energy electron diffraction and site-specific nuclear recoil.
4th International Workshop on Hard X-ray Photoelectron Spectroscopy (HAXPES
2011), Hamburg, Germany.
14. - 16.09.2011, Talk.
590 Winkelmann, A. and M. Vos.
Site-specific electron backscatter diffraction via nuclear recoil.
EBSD Meeting 2011 of the Royal Microscopical Society, Düsseldorf, Germany.
27. - 30.03.2011, Talk.
591 Zacarias, A., K. Heyne, and E. K. U. Gross.
3D orientation of the transition dipole moment of chlorophyll, coumarine and corrole:
A study combining UV-pump IR-probe spectroscopy and DFT calculations.
9th Triennial Congress of the World Association of Theoretical and Computational
Chemists (WATOC-2011), Santiago de Compostela, Spain.
17. - 22.07.2011, Poster.
155

Invention disclosures, patent applications and patents Publications and presentations
592 Zakeri Lori, K., Y. Zhang, J. Prokop, T.-H. Chuang, W. X. Tang, and J. Kirschner.
Magnons in ultrathin Fe films: The influence of the Dzyaloshinskii-Moriya interaction.
2nd International Workshop on Magnonics: From Fundamentals to Applications, Recife,
Brazil.
07. - 10.08.2011, Poster.
593 Zakharov, N. D., E. Pippel, R. Hillebrand, and P. Werner.
Structure analysis of Mo4O14U-oxide.
Microscopy Conference 2011 (MC2011), Kiel, Germany.
28.08. - 02.09.2011, Poster.
594 Zakharov, N. D., E. Pippel, R. Hillebrand, and P. Werner.
Structure of Mo4O14U oxide.
European Materials Research Society Spring Meeting (E-MRS), Nice, France.
09. - 13.05.2011, Poster.
595 Zhang, Y., J. Prokop, T. R. F. Peixoto, W. X. Tang, K. Zakeri Lori, P. A. Ignatiev, V. S.
Stepanyuk, and J. Kirschner.
Elementary excitations and their spin dependence at the oxygen passivated Fe(001)
surface.
28th European Conference on Surface Science (ECOSS 28), Wroclaw, Poland.
28.08. - 02.09.2011, Talk.
596 Zhang, Y., Z. Tian, K. Bhattacharjee, M. Takada, D. Sander, and J. Kirschner.
Magnetic structure of one monolayer Fe on Ir(001)-(1x1).
Frühjahrstagung der Sektion Kondensierte Materie der Deutschen Physikalischen
Gesellschaft, Dresden, Germany.
13. - 18.03.2011, Poster.
Invention disclosures, patent applications and patents
597 Breitenstein, O.
Verfahren zur Herstellung von Wafern aus Volumenmaterial
Patent Application Germany 10 2010 013 549.6 (01.11.2010)
598 Breitenstein, O.
Lock-in Thermographie Bildentfaltungs-Software "DECONV"
Invention Disclosure (16.02.2011)
599 Breitenstein, O.
Lock-in Thermographie Bildauswertungs-Software "Local I-V"
Invention Disclosure (16.02.2011)
600 Knez, M.
Abformung dreidimensionaler Strukturen durch Verbinden von Partikeln mittels ALD
oder vergleichbarer Abscheideverfahren
Invention Disclosure (08.12.2010)
156

Publications and presentations Author and editor index
Author and editor index
Publications 1–210 (normal, editors marked by ∗ )
Presentations 211–596 (italic)
Inventions 597–600 (underline)
Abdelouahed, S. 1, 388
Abedi, A. 211, 212
Alexe, M. 2, 12, 47, 61, 77, 104, 105, 115, 127, 143, 181, 199, 205,
208, 213, 214, 215, 216, 217, 303, 306, 340, 389, 390,
391, 406, 432, 456, 464, 465, 499, 508, 524, 525, 526,
527, 528, 540, 544, 545
Ao, X. 15, 56, 226, 408, 409
Arredondo, M. 79, 143, 194, 390, 391, 483, 485, 539, 544, 545, 562
Baldsiefen, T. 218, 392, 393
Bali, R. 219, 220, 221, 394
Bauer, J. 21, 88, 142, 164, 201, 233, 398, 407, 415, 490, 491, 551
Bauer, U. 6, 7, 343, 395, 396, 397, 436
Bayreuther, G. 8, 222, 399, 400
Becker, M. 9, 143, 178, 223, 224, 544, 545
Behnke, L. 401, 402, 554
Berger, A. 5, 29, 41, 57, 69, 94
Bersier, C. 131, 225, 403, 426, 427, 454, 535, 536
Bhattacharjee, K. 596
Biggemann, D. 79, 180, 372, 483, 581
Birajdar, B. I. 12, 199, 406
Blumtritt, H. 59, 407, 511
de Boor, J. 15, 16, 34, 71, 178, 179, 200, 226, 404, 408, 409, 459, 504
Borme, J. 128, 184, 354, 523, 532, 583
Bose, P. 18, 227, 228, 229, 230, 231, 410
Böttcher, D. 20, 232, 411, 412, 413, 414
Breitenstein, O. 21, 22, 23, 160, 161, 162, 163, 164, 201, 202, 203, 204,
206, 233, 234, 235, 236, 237, 238, 415, 416, 417, 418,
419, 420, 495, 514, 597, 598, 599
Brovko, O. O. 24, 173, 421, 422, 423, 478
Buczek, P. 26, 122, 123, 153, 239, 240, 241, 242, 243, 403, 424, 425,
426, 427, 452, 453, 454, 476, 477, 549
Chiang, C. 13, 174, 176, 430, 431, 448, 449, 529, 530, 574
Chopra, A. 12, 199, 406, 432
Chuang, T. 190, 433, 592
157

Author and editor index Publications and presentations
Corbetta, M. 128, 184, 244, 434, 435, 522, 523, 532, 583, 584
Dabrowski, M. 6, 7, 343, 395, 396, 436
Dasa, T. R. 438, 439
Das Kanungo, P. 37, 87, 245, 440, 466, 489
Dewhurst, J. K. 35, 149, 158, 188, 246, 247, 248, 361, 362, 441, 452, 454,
463, 557, 558
Dhaka, A. 442, 443
Dhaka, R. S. 155, 444, 555, 556, 585
Donati, F. 244, 434, 435, 584
Eich, F. G. 249, 250, 445, 446, 447
Ellguth, M. 174, 430, 448, 449, 574, 575, 588
Erfurth, W. 112, 167, 510
Ernst, A. 10, 20, 26, 43, 48, 49, 50, 110, 122, 123, 124, 153, 154,
169, 239, 240, 241, 242, 251, 252, 253, 254, 255, 256,
292, 293, 403, 411, 412, 413, 414, 424, 425, 426, 427,
450, 451, 452, 453, 454, 455, 469, 474, 475, 476, 477,
500, 505, 506
Essenberger, F. 242, 257, 403, 426, 427, 452, 453, 454
Etz, C. 44, 258
Fechner, M. 49, 50, 67, 110, 505, 506
Fratzl, P. 97, 487
Fu, X. L. 99, 507
Gao, X. S. 47
Geilhufe, M. 106
Geuss, M. 120
Geyer, N. 71, 72, 87, 126, 408, 409, 457, 458, 459, 460, 489, 570
Giebels, F. 461
Glawe, H. 463
Goetze, S. 5, 57, 64, 65, 104, 127, 198, 261, 340, 464, 465, 499, 524,
525, 526, 527, 528
Gösele, U. 29, 71, 92, 94, 106, 107, 167, 511
Gradhand, M. 53, 54, 55, 103, 259, 262, 297
Gross, E. K. U. 3, 27, 45, 131, 149, 158, 175, 211, 212, 242, 249, 260,
263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273,
274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284,
285, 286, 287, 288, 289, 290, 361, 362, 363, 392, 393,
403, 424, 426, 427, 428, 441, 445, 446, 447, 452, 453,
454, 463, 467, 468, 496, 535, 536, 557, 558, 591
Hagen, D. 15
158

Publications and presentations Author and editor index
Hähnel, A. 59, 112, 140, 143, 195, 390, 510, 544, 545
Hellgren, M. 291, 467, 468, 541, 542, 543
Henk, J. 1, 11, 18, 19, 20, 43, 52, 60, 67, 109, 154, 176, 292, 293,
294, 295, 296, 388, 410, 411, 412, 413, 414, 431, 448,
450, 451, 462, 469, 588
Herkenhoff, S. 30
Hesse, D. 2, 5, 12, 47, 57, 61, 63, 77, 104, 127, 151, 181, 195, 196,
198, 199, 205, 208, 303, 306, 340, 391, 406, 432, 456,
464, 465, 471, 472, 499, 524, 525, 526, 527, 528, 539,
540, 582
Hillebrand, R. 63, 472, 593, 594
Hoffmann, M. 474, 475
Höflich, K. 69
Hölzer, M. 70, 476, 477
Hopfe, S. 29
Huang, Z. 71, 72, 101
Ignatiev, P. A. 24, 73, 191, 207, 336, 352, 353, 354, 421, 422, 423, 438,
439, 478, 479, 480, 518, 519, 520, 521, 595
Ischenko, V. 30, 74, 97, 487
Jacob, D. 75, 76, 84, 298, 299, 300, 301, 302, 481, 482
Johann, F. 79, 80, 111, 180, 372, 483, 484, 485, 508, 509
Kannan, V. 66, 473, 485, 562
Keune, W. 91, 304, 305, 328, 494
Khosravi, E. 175
Kim, D. S. 15, 34, 408, 409
Kim, Y. S. 31, 61, 86, 104, 115, 181, 306, 432, 499
Kirschner, J. 6, 7, 13, 46, 51, 110, 118, 121, 128, 144, 146, 147, 152, 155,
169, 171, 174, 176, 184, 190, 191, 207, 219, 220, 221, 244,
307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 328,
336, 343, 352, 353, 354, 394, 395, 396, 397, 399, 400,
401, 402, 430, 431, 433, 434, 435, 436, 442, 443, 444,
448, 449, 480, 494, 505, 506, 507, 516, 518, 519, 520,
521, 522, 523, 529, 530, 532, 533, 534, 537, 548, 554,
555, 556, 574, 575, 576, 583, 584, 585, 588, 592, 595,
596
Klimenta, F. 110, 505, 506
Knez, M. 95, 96, 97, 134, 135, 136, 166, 167, 192, 193, 317, 318,
319, 320, 321, 322, 323, 324, 325, 326, 327, 487, 488,
600
Köstner, S. 25, 490, 491, 492
159

Author and editor index Publications and presentations
Krasyuk, A. 119, 174, 574, 575
Lana Gastelois, P. 328, 494
Langner, A. 92
Laref, A. 93
Lee, J. 94
Lee, S. 95, 96, 125, 487
Leon Vanegas, A. 128
Lerose, D. 17
Li, C. 401, 402, 554
Li, J. 98, 99, 343
Linscheid, A. 496
Liu, L. F. 47, 72, 101, 102, 135, 165, 181, 182, 183, 208, 456, 497,
540
Lu, X. L. 104, 136, 499
Marmodoro, A. 474, 500
Mathwig, K. 106, 107
Matyssek, C. 83, 108, 501, 502, 503
Maznichenko, I. V. 506
Mensah, S. L. 178, 179, 504
Mertig, I. 10, 18, 19, 49, 50, 53, 54, 55, 67, 68, 70, 103, 110, 122,
123, 132, 169, 187, 259, 262, 292, 293, 297, 329, 410,
413, 451, 470, 505, 506, 567
Meyerheim, H. L. 110, 169, 330, 331, 505, 506, 507
Mirhosseini, H. 109
Mohseni, K. 110, 505, 506
Morelli, A. 79, 80, 111, 143, 180, 372, 390, 483, 484, 485, 493, 508,
509, 544, 545, 581
Moutanabbir, O. 42, 59, 97, 112, 113, 114, 115, 116, 135, 139, 186, 332,
333, 334, 335, 487, 510, 511, 512, 513, 559, 566
Müller, F. 56, 92, 106, 107
Nahas, Y. 184, 244, 434, 435, 522, 523, 583, 584
Negulyaev, N. N. 118, 515, 516
Niebergall, L. 207, 336, 352, 353, 354, 515, 518, 519, 520, 521
Nikulina, E. 194, 195, 196, 582
Odashima, M. M. 130, 517
Oka, H. 121, 184, 207, 244, 336, 337, 338, 339, 352, 353, 354,
434, 435, 518, 519, 520, 521, 522, 523, 583, 584
Ostanin, S. A. 10, 49, 50, 67, 70, 110, 122, 123, 124, 169, 505, 506
160

Publications and presentations Author and editor index
Otrokov, M. M. 122
Ou, X. 489
Ouazi, S. 176, 184, 244, 354, 434, 435, 522, 523, 583, 584
Pantel, D. 127, 181, 340, 464, 465, 524, 525, 526, 527, 528
Parihar, S. S. 110, 505, 506
Pazgan, M. 529, 530
Peixoto, T. R. F. 191, 595
Phark, S. 85, 128, 129, 532
Pippel, E. 38, 63, 64, 95, 97, 101, 102, 115, 134, 136, 170, 177, 182,
192, 194, 195, 196, 341, 372, 472, 485, 487, 488, 531,
582, 593, 594
Premper, J. 399, 400, 533, 534
Proetto, C. R. 131
Profeta, G. 28, 342, 429
Prokop, J. 190, 191, 592, 595
Przybylski, M. 6, 7, 98, 99, 100, 171, 219, 220, 221, 328, 343, 344, 345,
346, 347, 348, 349, 394, 395, 396, 397, 436, 494, 507,
537
Qin, Y. 135, 136, 488
Reiche, M. 4, 36, 58, 59, 62, 112, 114, 140, 141, 172, 186, 437, 510,
513, 559
van Riessen, G. 155, 444, 585
Rodary, G. 121, 207, 336, 354, 518, 523, 583
Rodriguez, B. J. 47
Rohr, D. R. 541, 542, 543
Roy Chaudhuri, A. 143, 390, 544, 545, 546, 547
Sander, D. 121, 128, 144, 146, 147, 176, 184, 207, 244, 336, 352, 353,
354, 355, 356, 399, 400, 434, 435, 442, 443, 518, 519,
520, 521, 522, 523, 532, 533, 534, 548, 583, 584, 596
Sandratskii, L. M. 26, 122, 123, 148, 153, 239, 240, 241, 242, 424, 425, 426,
427, 453, 454, 507, 549
Sanna, A. 35, 131, 149, 158, 357, 358, 359, 441, 452, 463, 496, 535,
536, 550, 558
Sarau, G. 150
Schammelt, N. 111, 508, 509
Scheerschmidt, K. 209, 360, 552, 553
Schmidt, V. 15, 16, 34, 152, 178, 179, 200, 226, 408, 409, 504
Scholz, R. 36, 37, 57, 101, 115, 136, 140, 437, 488, 559
161

Author and editor index Publications and presentations
Schumann, F. O. 51, 155, 401, 402, 444, 554, 555, 556, 585
Senichev, A. V. 156, 560, 571
Senz, S. 115, 193
Sharma, S. 35, 149, 157, 158, 188, 361, 362, 363, 364, 365, 366, 441,
454, 557, 558
Sivakov, V. 41
Sklarek, K. 167
Steinhart, M. 120
Stepanyuk, V. S. 24, 73, 118, 121, 173, 191, 207, 336, 352, 353, 354, 367,
368, 369, 421, 422, 423, 438, 439, 478, 479, 480, 515,
516, 518, 519, 520, 521, 563, 564, 565, 595
Straube, H. 161, 162, 163, 164, 203, 417
Sukhov, A. 78
Szeghalmi, A. 134, 166, 167
Takada, M. 596
Talalaev, V. G. 81, 82, 156, 210, 560, 561, 571, 572, 573
Tang, W. X. 190, 191, 592, 595
Tao, K. 121, 182, 563, 564, 565
Tauber, K. 567, 568
Thakur, A. 168, 569
Thamankar, R. 169
Tian, Z. 596
Tonkikh, A. A. 40, 138, 170, 210, 370, 404, 405, 440, 457, 459, 538, 561,
570, 571, 572, 573
Trevisanutto, P. E. 137, 242, 350, 351, 427
Tudosa, I. 191
Tusche, C. 174, 176, 430, 448, 449, 574, 575, 576, 588
Ünal, A. A. 174, 176, 430, 448, 449, 574, 575, 576, 588
Vanegas, A. L. 532
Vogel, A. T. 178, 179, 371, 504, 577, 578, 579, 580
Vrejoiu, I. 63, 66, 77, 79, 80, 111, 117, 143, 159, 180, 194, 195, 196,
197, 205, 303, 306, 372, 373, 374, 375, 376, 377, 390,
391, 472, 473, 483, 484, 485, 493, 508, 509, 539, 544,
545, 562, 581, 582
Wagner, J. 14, 21, 161
Wang, D. A. 101, 181, 182, 183
Wang, J. 90
162

Publications and presentations Author and editor index
Wedekind, S. 121, 176, 184, 207, 244, 336, 352, 353, 354, 434, 435,
518, 519, 520, 521, 522, 523, 583, 584
Wei, Z. 155, 444, 555, 556, 585
Weinberger, P. 44
Werner, P. 37, 39, 71, 81, 82, 87, 89, 104, 126, 138, 145, 156, 170,
178, 179, 210, 378, 379, 404, 405, 440, 457, 458, 459,
466, 489, 498, 499, 538, 560, 561, 570, 571, 572, 573,
593, 594
Widdra, W. 380, 381, 382, 383, 384, 486, 586, 587
Winkelmann, A. 13, 174, 176, 185, 385, 430, 431, 448, 449, 529, 530, 574,
575, 576, 588, 589, 590
Winkler, C. 51, 585
Wittemann, J. V. 178, 179, 504
Woltersdorf, J. 30, 38, 74, 177
Wu, Y. Z. 98, 99, 343
Wulfhekel, W. 154
Yang, R. B. 69, 135
Yau, E. M. Y. 32, 33, 133
Yildiz, F. 99, 171, 343, 507, 537
Yu, P. 431
Zacarias, A. 591
Zakeri Lori, K. 190, 191, 386, 433, 480, 592, 595
Zakharov, N. D. 37, 64, 89, 114, 138, 151, 156, 170, 189, 210, 407, 498,
538, 560, 561, 571, 572, 573, 593, 594
Zhang, L. 192, 193, 387
Zhang, Y. 190, 191, 433, 592, 595
Zhang, Y. 480, 596
Zhang, Z. 193
163