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This content will become publicly available on May 16, 2019

Title: Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects

The dependence of the magnetocrystalline anisotropy energy (MAE) in MCo 5 (M = Y, La, Ce, Gd) and CoPt on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA + U scheme is investigated. A range of parameters suitable for the satisfactory description of key magnetic properties is determined. We show that for a large variation of SO interaction the MAE in these materials can be well described by the traditional second order perturbation theory. We also show that in these materials the MAE can be both proportional and negatively proportional to the orbital moment anisotropy (OMA) of Co atoms. Dependence of relativistic effects on Coulomb correlations, applicability of the second order perturbation theory for the description of MAE, and effective screening of the SO interaction in these systems are discussed using a generalized virial theorem. Finally, such determined sets of parameters of Coulomb correlations can be used in much needed large scale atomistic simulations.
ORCiD logo [1] ;  [1] ; ORCiD logo [1] ;  [1] ;  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 0953-8984
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 30; Journal Issue: 19; Journal ID: ISSN 0953-8984
IOP Publishing
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
Country of Publication:
United States
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; magnetic anisotropy; relativistic effects; permanent magnet; spin–orbit coupling; orbital moment anisotropy
OSTI Identifier: