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Title: Cu substituted CeCo 5 : New optimal permanent magnetic material with reduced criticality

A comprehensive theoretical prediction using a mechanism of site substitution confirms the crucial role of Cu in enhancing the capabilities of CeCo 5 as a competitive magnet with its known high coercivity. A remarkable enhancement of magnetic anisotropy energy (MAE) of 3.09 meV/f.u. and 2.94 meV/f.u. without significant decrease of magnetic moment is found for 10% and 5% Cu substitution at 2c sites of the hexagonal lattice. Our calculations predict the increment of coercivity and magnetocrystalline anisotropy (1.6 times) compared to pristine CeCo 5. Furthermore, the exceptional enhancement in MAE is due to the formation of asymmetric charge hybridization among the Cu (2c) and Co (both 2c and 3g) sites along the uniaxial direction. Because of this asymmetric charge distribution environment, the intrinsic behavior of Ce adjacent to Cu changes abruptly making them more uniaxial and magnetically enhanced creating mixed valence states. For our calculations, we have employed the full-potential augmented plane wave method in conjunction with spin orbit coupling.
 [1] ;  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J 9369
Journal ID: ISSN 0925-8388; PII: S0925838817322739
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Volume: 723; Journal Issue: C; Journal ID: ISSN 0925-8388
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Advanced Manufacturing Office (EE-5A)
Country of Publication:
United States
36 MATERIALS SCIENCE; Magnetocrystalline anisotropy; Permanent magnet; Rare-earths
OSTI Identifier: