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Magnetocrystalline anisotropy in YCo5 and ZrCo5 compounds from first-principles real-space pseudopotentials calculations

TitleMagnetocrystalline anisotropy in YCo5 and ZrCo5 compounds from first-principles real-space pseudopotentials calculations
Publication TypeJournal Article
Year of Publication2018
AuthorsSakurai, M, Wu, SQ, Zhao, X, Nguyen, MC, Wang, CZ, Ho, KM, Chelikowsky, JR
JournalPhysical Review Materials
Volume2
Pagination084410
Date Published08
Type of ArticleArticle
ISBN Number2475-9953
Accession NumberWOS:000442679900002
Keywordsaugmented-wave method, basis-set, magnetic-anisotropy, Materials Science, total-energy calculations
Abstract

We investigate the magnetocrystalline anisotropy of YCo5 and ZrCo5 compounds from first-principles calculations using a real-space formalism of pseudopotentials. We study not only the experimentally observed phases but also other possible crystal structures in order to examine the impact of structural differences on the magnetic properties. Our results indicate that it may be difficult to enhance magnetocrystalline anisotropy constant K-1 and saturation magnetization M-s simultaneously in YCo5 compounds in a hexagonal crystal family. We find that ZrCo5 compounds have moderate K-1 and sufficient M-s , which can be much better than those of conventional ferrite magnets. We expect that ZrCo5 compounds, consisting of affordable elements, are promising rare-earth-free materials that will be useful for permanent magnet applications.

DOI10.1103/PhysRevMaterials.2.084410
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Not AL

Alternate JournalPhys. Rev. Mater.