Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session L12: Computational Materials Design - New Magnetic, Topological, and High-Tc Superconductor Materials
11:15 AM–2:15 PM,
Wednesday, March 7, 2018
LACC Room: 303B
Sponsoring Units: DMP DCOMP GMAG
Chair: Richard Hennig, University of Florida
Abstract: L12.00010 : Fe-cluster compounds of chalcogenides: candidates for rare-earth-free permanent magnet and magnetic nodal-line topological material*
1:03 PM–1:15 PM
Fe-cluster based crystal structures are predicted for chalcogenides Fe3X4 (X = S, Se, Te) using adaptive genetic algorithm. Topologically different from the well-studied layered structures of iron chalcogenides, the newly predicted structures consist of Fe clusters which are either separated by the chalcogen atoms or connected via sharing the vertex Fe atoms. Using first-principles calculations, we demonstrate that these structures have competitive or even lower formation energies than the experimentally synthesized Fe3X4 compounds and exhibit interesting magnetic and electronic properties. In particular, we show Fe3Te4 can be a good candidate for rare-earth free permanent magnet and Fe3S4 can be a magnetic nodal-line topological material.
*Work at Ames Laboratory was supported by the US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering, under Contract No. DE-AC02-07CH11358, including a grant of computer time at NERSC in Berkeley, CA.
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