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)
