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

Nguyen, Manh Cuong; Yao, Yongxin; Wang, Cai-Zhuang; Ho, Kai-Ming; Antropov, Vladimir P.

doi:10.1088/1361-648X/aab9fa

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

Journal Article · Wed May 16 00:00:00 EDT 2018 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648X/aab9fa· OSTI ID:1436433

^[1]; Yao, Yongxin ^[1];

^[1]; Ho, Kai-Ming ^[1]; Antropov, Vladimir P. ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)

The dependence of the magnetocrystalline anisotropy energy (MAE) in MCo₅ (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.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1436433

Report Number(s):: IS-J-9643; TRN: US1900183

Journal Information:: Journal of Physics. Condensed Matter, Vol. 30, Issue 19; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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

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