Abstracts Book - IMRC 2018

• SD1-O017 Invited Talk
MATERIALS INFORMATICS FOR THE DISCOVERY OF 2D
MATERIALS FOR SPINTRONICS
Richard Hennig 1
1 University of Florida, Materials Science and Engineering, United States.
The rapid rise of novel single-layer materials presents the exciting opportunity
for materials science to explore an entirely new class of materials. This comes
at the time when mature computational methods provide the predictive
capability to enable the computational discovery, characterization, and design
of single-layer materials and provide the needed input and guidance to
experimental studies. I will present our data-mining, chemical substitution, and
evolutionary algorithm approaches to identify novel 2D materials with low
formation energies and show how unexpected structures emerge when a
material is reduced to sub-nanometers in thickness. To identify 2D materials
that can be synthesized by exfoliation of bulk materials, we searched the
Materials Project crystal structure database for materials possessing layered
motifs in their crystal structures using a topology-scaling algorithm. The
algorithm identifies and measures the sizes of bonded atomic clusters in a
structure’s unit cell, and determines their scaling with cell size. The search
yielded 680 monolayers with exfoliation energies below those of alreadyexistent
2D materials. These materials guide future experimental synthesis
efforts. Among the 2D materials, we find that for several 2D transition-metal
chalcogenide compounds ferromagnetic order emerges at temperatures
accessible to experiments. Calculations of the magnetic anisotropy show that
many of the magnetic 2D materials exhibit an easy-plane for the magnetic
moment and hence a Berezinsky-Kosterlitz-Thouless transition to a magnetically
ordered low-temperature phase. A few 2D materials display an easy
magnetization axis and thus an actual ferromagnetic ground state.
Furthermore, we identify a family of three magnetic 2D materials with halfmetallic
band structures. Their purely spin-polarized currents and dispersive
interlayer interactions should make these materials useful for 2D spin valves
and other spintronic applications. These new 2D materials provide the
opportunity to investigate the interplay of magnetic order and reduced
dimensionality and may provide materials suitable for optoelectronic and
spintronic applications. The structures and other calculated data for all 2D
materials are available in the MaterialsWeb database at
https://materialsweb.org.