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:
-
- 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. doi: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 = {Wed May 16 00:00:00 EDT 2018},
month = {Wed May 16 00:00:00 EDT 2018}
}
Web of Science
Figures / Tables:
Works referenced in this record:
Calculation of magneto-optical properties for 4f systems: LSDA + Hubbard U results
journal, November 1995
- Harmon, B. N.; Antropov, V. P.; Liechtenstein, A. I.
- Journal of Physics and Chemistry of Solids, Vol. 56, Issue 11
Magnetic properties of ordered Pt-Co
journal, September 1966
- Brissonneau, P.; Blanchard, A.; Bartholin, H.
- IEEE Transactions on Magnetics, Vol. 2, Issue 3
Nuclear Magnetic Resonance of RCo 5 . II. R=Y, Tb, Dy and Ho
journal, March 1988
- Yoshie, Hiroshi; Ogino, Kou; Nagai, Hiroyuki
- Journal of the Physical Society of Japan, Vol. 57, Issue 3
Co energy and magnetization anisotropies in RCo5 intermetallics between 4.2 K and 300 K
journal, March 1981
- Alameda, J. M.; Givord, D.; Lemaire, R.
- Journal of Applied Physics, Vol. 52, Issue 3
Calculation of orbital magnetism and magnetocrystalline anisotropy energy in YCo 5
journal, March 1992
- Nordstrom, L.; Brooks, M. S. S.; Johansson, B.
- Journal of Physics: Condensed Matter, Vol. 4, Issue 12
Calculated magnetocrystalline anisotropy of existing and hypothetical MCo 5 compounds
journal, April 2005
- Opahle, Ingo; Richter, Manuel; Kuz’min, Michael D.
- Journal of Magnetism and Magnetic Materials, Vol. 290-291
Anisotropic rare earth-cobalt exchange interactions in RCo5 intermetallics
journal, December 1987
- Ballou, R.; Deportes, J.; Lemaire, J.
- Journal of Magnetism and Magnetic Materials, Vol. 70, Issue 1-3
First-principles calculation of the 3d magnetocrystalline anisotropy energy of YCo5
journal, January 1996
- Yamaguchi, M.; Asano, S.
- Journal of Applied Physics, Vol. 79, Issue 8
Investigation of the hyperfine fields in the compounds LaCo13, LaCo5, YCo5 and ThCo5 by means of inelastic neutron scattering
journal, December 1975
- Heidemann, A.; Richter, D.; Buschow, K. H. J.
- Zeitschrift f�r Physik B Condensed Matter and Quanta, Vol. 22, Issue 4
Local density total energy description of ground and excited state properties of the rare earth metals
journal, September 1986
- Min, B. I.; Jansen, H. J. F.; Oguchi, T.
- Journal of Magnetism and Magnetic Materials, Vol. 61, Issue 1-2
Magnetic state of δ- and α-plutonium
journal, June 2000
- Postnikov, A. V.; Antropov, V. P.
- Computational Materials Science, Vol. 17, Issue 2-4
Polarised neutron study of the RCo 5 intermetallic compounds. I. The cobalt magnetisation in YCo 5
journal, December 1980
- Schweizer, J.; Tasset, F.
- Journal of Physics F: Metal Physics, Vol. 10, Issue 12
The Gd anisotropy in GdCo5
journal, February 1992
- Radwański, R. J.; Franse, J. J. M.; Quang, P. H.
- Journal of Magnetism and Magnetic Materials, Vol. 104-107
Conduction‐Electron Spin Relaxation by Transition‐Element Impurities in Copper
journal, February 1968
- Yafet, Y.
- Journal of Applied Physics, Vol. 39, Issue 2
Magnetocrystalline anisotropy of light rare-earth cobalt compounds
journal, July 1975
- Klein, H. P.; Menth, A.; Perkins, R. S.
- Physica B+C, Vol. 80, Issue 1-4
Crystal-field anisotropy of Sm3+ in SmCo5
journal, September 1974
- Buschow, K. H. J.; van Diepen, A. M.; de Wijn, H. W.
- Solid State Communications, Vol. 15, Issue 5
Use of a General Virial Theorem with Perturbation Theory
journal, May 1957
- Carr, W. J.
- Physical Review, Vol. 106, Issue 3
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
Different contributions of the two cobalt sites to the magnetocrystalline anisotropy of YCo5 and related compounds
journal, November 1976
- Deportes, J.; Givord, D.; Schweizer, J.
- IEEE Transactions on Magnetics, Vol. 12, Issue 6
Effect of hydrogen on the magnetocrystalline anisotropy of RCo5
journal, February 1995
- Bartashevich, M. I.; Goto, T.; Yamaguchi, M.
- Journal of Magnetism and Magnetic Materials, Vol. 140-144
Magnetic properties of SmCo5 and YCo5
journal, May 2003
- Larson, P.; Mazin, I. I.
- Journal of Applied Physics, Vol. 93, Issue 10
Constituents of magnetic anisotropy and a screening of spin–orbit coupling in solids
journal, September 2014
- Antropov, Vladimir; Ke, Liqin; Åberg, Daniel
- Solid State Communications, Vol. 194
Magnetic anisotropy and high-field magnetization process of CeCo5
journal, March 1994
- Bartashevich, M. I.; Goto, T.; Radwanski, R. J.
- Journal of Magnetism and Magnetic Materials, Vol. 131, Issue 1-2
Rare earth-cobalt permanent magnets
journal, November 1991
- Strnat, Karl J.; Strnat, Reinhold M. W.
- Journal of Magnetism and Magnetic Materials, Vol. 100, Issue 1-3
Itinerant-electron magnetocrystalline anisotropy energy of and related compounds
journal, April 2001
- Steinbeck, Lutz; Richter, Manuel; Eschrig, Helmut
- Physical Review B, Vol. 63, Issue 18
Calculation of magnetic anisotropy energy in
journal, June 2003
- Larson, P.; Mazin, I. I.; Papaconstantopoulos, D. A.
- Physical Review B, Vol. 67, Issue 21
Theory of ferromagnetism in
journal, May 1990
- Nordström, Lars; Eriksson, Olle; Brooks, M. S. S.
- Physical Review B, Vol. 41, Issue 13
Approach to Magnetocrystalline Anisotropy of Strong Magnets
journal, May 2014
- Zhu, Jian-Xin; Janoschek, Marc; Rosenberg, Richard
- Physical Review X, Vol. 4, Issue 2
Individual Co site contributions to the magnetic anisotropy of compounds and related structures
journal, March 1979
- Streever, R. L.
- Physical Review B, Vol. 19, Issue 5
Magnetocrystalline anisotropy of RCo5 intermetallics: itinerant-electron contribution
journal, May 2001
- Steinbeck, L.; Richter, M.; Eschrig, H.
- Journal of Magnetism and Magnetic Materials, Vol. 226-230
Magnetocrystalline anisotropy of Y and related RE compounds
journal, June 1996
- Daalderop, G. H. O.; Kelly, P. J.; Schuurmans, M. F. H.
- Physical Review B, Vol. 53, Issue 21
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995
- Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J.
- Physical Review B, Vol. 52, Issue 8
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994
- Blöchl, Peter E.; Jepsen, O.; Andersen, O. K.
- Physical Review B, Vol. 49, Issue 23
Coulomb correlations and magnetic anisotropy in ordered CoPt and FePt alloys
journal, May 2003
- Shick, Alexander B.; Mryasov, Oleg N.
- Physical Review B, Vol. 67, Issue 17
Colossal anisotropy of the magnetic properties of doped lithium nitrodometalates
journal, September 2014
- Antropov, V. P.; Antonov, V. N.
- Physical Review B, Vol. 90, Issue 9
Magnetocrystalline anisotropy of FePt: A detailed view
journal, October 2016
- Ayaz Khan, Saleem; Blaha, Peter; Ebert, Hubert
- Physical Review B, Vol. 94, Issue 14
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
LDA+DMFT Approach to Magnetocrystalline Anisotropy of Strong Magnets
text, January 2014
- Zhu, Jian-Xin; Janoschek, Marc; Rosenberg, Richard
- arXiv
Figures / Tables found in this record: