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Metastable cobalt nitride structures with high magnetic anisotropy for rare-earth free magnets

TitleMetastable cobalt nitride structures with high magnetic anisotropy for rare-earth free magnets
Publication TypeJournal Article
Year of Publication2016
AuthorsZhao, X, Ke, LQ, Wang, CZ, Ho, KM
JournalPhysical Chemistry Chemical Physics
Volume18
Pagination31680-31690
Date Published12
Type of ArticleArticle
ISBN Number1463-9076
Accession NumberWOS:000389333700034
Keywordsab-initio data, chemistry, effective potentials, Genetic algorithm, metals, moment, physics, thin-films, total-energy calculations, wave basis-set
Abstract

Metastable structures of cobalt nitrides and Fe-substituted cobalt nitrides are explored as possible candidates for rare-earth free permanent magnets. Through crystal structure searches using an adaptive genetic algorithm, new structures of ConN (n = 3...8) are found to have lower energies than those previously discovered by experiments. Some structures exhibit large magnetic anisotropy energy, reaching as high as 200 mu eV per Co atom (or 2.45 MJ m(-3)) based on first-principles density functional calculation. Substituting a fraction of Co with Fe helps in stabilizing new structures and at the same time further improves the magnetic properties. Our theoretical predictions provide useful insights into a promising system for the discovery of new rare-earth free magnets by experiment.

DOI10.1039/c6cp06024b
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Exploratory Theory

Alternate JournalPhys. Chem. Chem. Phys.