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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
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

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.

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Exploratory Theory