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

Abstract

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.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1];  [1];  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1436433
Report Number(s):
IS-J-9643
Journal ID: ISSN 0953-8984; TRN: US1900183
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 30; Journal Issue: 19; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
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

Citation Formats

Nguyen, Manh Cuong, Yao, Yongxin, Wang, Cai-Zhuang, Ho, Kai-Ming, and Antropov, Vladimir P. Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects. United States: N. p., 2018. Web. https://doi.org/10.1088/1361-648X/aab9fa.
Nguyen, Manh Cuong, Yao, Yongxin, Wang, Cai-Zhuang, Ho, Kai-Ming, & Antropov, Vladimir P. Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects. United States. https://doi.org/10.1088/1361-648X/aab9fa
Nguyen, Manh Cuong, Yao, Yongxin, Wang, Cai-Zhuang, Ho, Kai-Ming, and Antropov, Vladimir P. Wed . "Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects". United States. https://doi.org/10.1088/1361-648X/aab9fa. https://www.osti.gov/servlets/purl/1436433.
@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, Cai-Zhuang and Ho, Kai-Ming 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 = {10.1088/1361-648X/aab9fa},
journal = {Journal of Physics. Condensed Matter},
number = 19,
volume = 30,
place = {United States},
year = {2018},
month = {5}
}

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Free Publicly Available Full Text
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Cited by: 2 works
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Figures / Tables:

Figure 1 Figure 1: Dependences of YCo5 and LaCo5 MAEs on U and J parameters within a GGA + U scheme. Colored bands show the experimental range of MAEs. The blue diamond and red triangle are MAEs of YCo5 and LaCo5, respectively, and with U = J = 1.8 eV

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Calculation of magnetic anisotropy energy in SmCo 5
journal, June 2003


Theory of ferromagnetism in CeCo 5
journal, May 1990


LDA + DMFT Approach to Magnetocrystalline Anisotropy of Strong Magnets
journal, May 2014


Magnetocrystalline anisotropy of RCo5 intermetallics: itinerant-electron contribution
journal, May 2001


Magnetocrystalline anisotropy of Y Co 5 and related RE Co 5 compounds
journal, June 1996

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Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Generalized Gradient Approximation Made Simple
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Special points for Brillouin-zone integrations
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Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994


Nuclear Magnetic Resonance of RCo 5 . II. R=Y, Tb, Dy and Ho
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Effect of hydrogen on the magnetocrystalline anisotropy of RCo5
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Investigation of the hyperfine fields in the compounds LaCo13, LaCo5, YCo5 and ThCo5 by means of inelastic neutron scattering
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Different contributions of the two cobalt sites to the magnetocrystalline anisotropy of YCo5and related compounds
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The Gd anisotropy in GdCo5
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  • Journal of Magnetism and Magnetic Materials, Vol. 104-107
  • DOI: 10.1016/0304-8853(92)90601-J

Coulomb correlations and magnetic anisotropy in ordered L 1 0 CoPt and FePt alloys
journal, May 2003


Magnetic properties of ordered Pt-Co
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  • IEEE Transactions on Magnetics, Vol. 2, Issue 3
  • DOI: 10.1109/TMAG.1966.1065882

Relationship between Magnetocrystalline Anisotropy and Orbital Magnetic Moment in L 1 0 -Type Ordered and Disordered Alloys
journal, August 2012

  • Kota, Yohei; Sakuma, Akimasa
  • Journal of the Physical Society of Japan, Vol. 81, Issue 8
  • DOI: 10.1143/JPSJ.81.084705

Colossal anisotropy of the magnetic properties of doped lithium nitrodometalates
journal, September 2014


Use of a General Virial Theorem with Perturbation Theory
journal, May 1957


Magnetocrystalline anisotropy of FePt: A detailed view
journal, October 2016


    Works referencing / citing this record:

    Single-Crystal Permanent Magnets: Extraordinary Magnetic Behavior in the Ta -, Cu -, and Fe -Substituted Ce Co 5 Systems
    journal, January 2019


      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.