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New structures of Fe3S for rare-earth-free permanent magnets

TitleNew structures of Fe3S for rare-earth-free permanent magnets
Publication TypeJournal Article
Year of Publication2018
AuthorsYu, S, Zhao, X, Wu, SQ, Nguyen, MC, Zhu, ZZ, Wang, CZ, Ho, KM
JournalJournal of Physics D-Applied Physics
Volume51
Pagination075001
Date Published02
Type of ArticleArticle
ISBN Number0022-3727
Accession NumberWOS:000423367100001
KeywordsFirst-principles calculation, Magnetic properties, metals, physics, Rare-earth free, Structure prediction, thin-films, total-energy calculations, wave basis-set
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.

DOI10.1088/1361-6463/aaa58b
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Exploratory Theory