Origin of magnetic anisotropy in doped Ce2Co17 alloys

Ke, Liqin; Kukusta, D. A.; Johnson, Duane D.

doi:10.1103/PhysRevB.94.144429

Title: Origin of magnetic anisotropy in doped ${Ce}_{2} {Co}_{17}$ alloys

Journal Article · Fri Oct 21 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.144429· OSTI ID:1335024

Ke, Liqin ^[1]; Kukusta, D. A. ^[2]; Johnson, Duane D. ^[3]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Institute for Metal Physics, Kiev (Ukraine)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

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. Furthermore, 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.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: 0472-1526; AC02-07CH11358

OSTI ID:: 1335024

Alternate ID(s):: OSTI ID: 1329499

Report Number(s):: IS-J-9129; PRBMDO

Journal Information:: Physical Review B, Vol. 94, Issue 14; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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