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.
 Authors:

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 Ames Lab. and Iowa State Univ., Ames, IA (United States)
 Publication Date:
 Report Number(s):
 ISJ9643
Journal ID: ISSN 09538984
 Grant/Contract Number:
 AC0207CH11358
 Type:
 Accepted Manuscript
 Journal Name:
 Journal of Physics. Condensed Matter
 Additional Journal Information:
 Journal Volume: 30; Journal Issue: 19; Journal ID: ISSN 09538984
 Publisher:
 IOP Publishing
 Research Org:
 Ames Laboratory (AMES), Ames, IA (United States)
 Sponsoring Org:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22). Materials Sciences & Engineering Division
 Country of Publication:
 United States
 Language:
 English
 Subject:
 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; magnetic anisotropy; relativistic effects; permanent magnet; spin–orbit coupling; orbital moment anisotropy
 OSTI Identifier:
 1436433
Nguyen, Manh Cuong, Yao, Yongxin, Wang, CaiZhuang, Ho, KaiMing, and Antropov, Vladimir P. Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects. United States: N. p.,
Web. doi:10.1088/1361648X/aab9fa.
Nguyen, Manh Cuong, Yao, Yongxin, Wang, CaiZhuang, Ho, KaiMing, & Antropov, Vladimir P. Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects. United States. doi:10.1088/1361648X/aab9fa.
Nguyen, Manh Cuong, Yao, Yongxin, Wang, CaiZhuang, Ho, KaiMing, and Antropov, Vladimir P. 2018.
"Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects". United States.
doi:10.1088/1361648X/aab9fa.
@article{osti_1436433,
title = {Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects},
author = {Nguyen, Manh Cuong and Yao, Yongxin and Wang, CaiZhuang and Ho, KaiMing and Antropov, Vladimir P.},
abstractNote = {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.},
doi = {10.1088/1361648X/aab9fa},
journal = {Journal of Physics. Condensed Matter},
number = 19,
volume = 30,
place = {United States},
year = {2018},
month = {5}
}