Publication Date

11-20-2020

Department

Ames Laboratory

Campus Units

Ames Laboratory

OSTI ID+

1734523

Report Number

IS-J 10376

DOI

10.1016/j.jmmm.2020.167549

Journal Title

Journal of Magnetism and Magnetic Materials

Volume Number

522

First Page

167549

Abstract

We report magneto-crystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin-orbit coupling. Si substitution substantially reduces both the uniaxial magnetic anisotropy and the magnetic moment. Fe substitution with the selective site, on the other hand, enhances the magnetic moment with a limited chemical stability. The magnetic hardness of the SmCo5 is governed by the Sm 4f localized orbital contribution. The 4f density of states (DOS) becomes flat and split with the substitution of Co (2c) with Si/Fe atoms, except with the Fe substitution at 3 g sites. It is also confirmed that Si substitution favors the thermodynamic stability on contrary to the diminished magnetic and anisotropic effects in SmCo5 at either sites.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Saturday, November 20, 2021

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