Abstracts Book - IMRC 2018

• SD1-P007
FIRST PRINCIPLES PREDICTION OF
FERROMAGNETIC/FERROMAGNETIC COUPLING IN
BiFeO3/La0.67Sr0.33MnO3 HETEROSTRUCTURES
H Linh H Mok 1,2 , Espiridión Martínez 1,3 , Joel Antúnez García 4 , Jordi Ribas Ariño 5 , Lourdes
Mestres Vila 6 , Jesús María Siqueiros Beltrones 2 , Oscar Raymond Herrera 2
1 Centro de Investigación Científica y de Educación Superior de Ensenada (CICESE), Posgrado en
Física de Materiales, Mexico. 2 Universidad Nacional Autónoma de México, Centro de
Nanociencias y Nanotecnología CNyN-UNAM, Departamento de Materiales Avanzados, Mexico.
3 Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología,
Mexico. 4 Universidad Nacional Autónoma de México, Centro de Nanociencias y
Nanotecnología, Departamento de Física de Superficies, Mexico. 5 Universitat de Barcelona,
Departament de Ciencia de Materials i Química Física, Spain. 6 Universitat de Barcelona,
Departament de Química Inorgànica, Spain.
During the last years, multiferroic materials such as BiFeO 3 (BFO) have received
much attention due to their potential applications for magnetoelectric devices.
At room temperature, BFO is a single-phase magnetoelectric multiferroic with
antiferromagnetic and ferroelectric ordering that exhibits a large spontaneous
electric polarization. Recently, a novel ferromagnetic state coexisting with
ferroelectric ordering at room temperature in (012)-oriented and strained BFO
thin films grown using a sputtering technique on La 0.7 Sr 0.3 MnO 3 /SiO 2 /Si(100) has
been recently reported (Acta Materialia 128, 2017, 451-454).
The aim of this theoretical work was to study the existence and stability of such
ferromagnetic state in BFO when it grows epitaxial on a (012)-oriented
La 0.67 Sr 0.33 MnO 3 (LSMO) substrate. The role of the structural parameters and the
magnetic ordering of the LSMO constraining the new ferromagnetic
configuration in the BFO structure, coexisting with the characteristic
ferroelectric order, was evaluated. The calculations of the electronic, structural,
optical, and magnetic properties of (012)-oriented LSMO and BFO films, and
BFO/LSMO heterostructure were carried out within the Density Functional
Theory + Hubbard U (DFT+U) formalism using the Quantum Espresso package.
The spontaneous polarization of the BFO phase was computed by means of the
Modern Theory of Polarization. A comparative analysis with the experimental
results is presented.