Publication Date

1-2018

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Physics and Astronomy, Ames Laboratory

Report Number

Is-J 9576

DOI

10.1088/1361-6463/aaa58b Buy this article in print

Journal Title

Journal of Physics D: Applied Physics

Volume Number

51

Issue Number

7

First Page

075001

Abstract

We applied an adaptive genetic algorithm (AGA) to search for low-energy crystal structures of Fe3S. A number of structures with energies lower than that of the experimentally reported Pnma and I-4 structures have been obtained from our AGA searches. These low-energy structures can be classified as layer-motif and column-motif structures. In the column-motif structures, Fe atoms self-assemble into rods with a bcc type of underlying lattice, which are separated by the holes terminated by S atoms. In the layer-motif structures, the bulk Fe is broken into slabs of several layers passivated by S atoms. Magnetic property calculations showed that the column-motif structures exhibit reasonably high uniaxial magnetic anisotropy. In addition, we examined the effect of Co doping to Fe3S and found that magnetic anisotropy can be enhanced through Co doping.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Department of Energy Subject Categories

36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Tuesday, January 01, 2019

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