Campus Units

Materials Science and Engineering, Physics and Astronomy, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

10-1-2016

Journal or Book Title

Physical Review B

Volume

94

Issue

14

First Page

144429

DOI

10.1103/PhysRevB.94.144429

Abstract

Magnetocrystalline anisotropy (MCA) in doped Ce2Co17 and other competing structures was investigated using density functional theory. We confirmed that the MCA contribution from dumbbell Co sites is very negative. Replacing Co dumbbell atoms with a pair of Fe or Mn atoms greatly enhance the uniaxial anisotropy, which agrees quantitatively with experiment, and this enhancement arises from electronic-structure features near the Fermi level, mostly associated with dumbbell sites. With Co dumbbell atoms replaced by other elements, the variation of anisotropy is generally a collective effect and contributions from other sublattices may change significantly. Moreover, we found that Zr doping promotes the formation of 1-5 structure that exhibits a large uniaxial anisotropy, such that Zr is the most effective element to enhance MCA in this system.

Comments

This article is from Physical Review B 94 (2016): 144429, doi:10.1103/PhysRevB.94.144429. Posted with permission.

Copyright Owner

American Physical Society

Language

en

File Format

application/pdf

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