Density functional theory calculations of magnetocrystalline anisotropy energies for (Fe1-xCox)2B

Daene, Markus; Kim, Soo Kyung; Surh, Michael P.; Aberg, Daniel; Benedict, Lorin X.

doi:10.1088/0953-8984/27/26/266002

Density functional theory calculations of magnetocrystalline anisotropy energies for (Fe_1-xCo_x)₂B

Journal Article · Mon Jun 15 00:00:00 EDT 2015 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/27/26/266002· OSTI ID:1245713

Daene, Markus ^[1]; Kim, Soo Kyung ^[2]; Surh, Michael P. ^[1]; Aberg, Daniel ^[1]; Benedict, Lorin X. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Georgia Institute of Technology, Atlanta, GA (United States)

We present and discuss density functional theory calculations of magnetic properties of the family of ferromagnetic compounds, (Fe_1-xCo_x)₂B, focusing specifically on the magnetocrystalline anisotropy energy (MAE). Using periodic supercells of various sizes (up to 96 atoms), it is shown that the general qualitative features of the composition dependence of the MAE is in agreement with experimental findings, while our predicted magnitudes are larger than those of experiment. We find that the use of small supercells (6 and 12-atom) favors larger MAE values relative to a statistical sample of configurations constructed with 96-atom supercells. As a result, the effect of lattice relaxations is shown to be small. Calculations of the Curie temperature for this alloy are also presented.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1245713

Report Number(s):: LLNL-JRNL--668445

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 26 Vol. 27; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (67)

Magnetic Anisotropy Cullity, B. D.; Graham, C. D. Introduction to Magnetic Materials https://doi.org/10.1002/9780470386323.ch7	book	February 2008
First Principles Band Theory for Random Metallic Alloys Györffy, B. L.; Stocks, G. M. Electrons in Disordered Metals and at Metallic Surfaces https://doi.org/10.1007/978-1-4684-3500-9_4	book	January 1979
Magnetic Anisotropy Jansen, H. J. F. NATO ASI Series https://doi.org/10.1007/978-1-4899-2590-9_40	book	January 1991
Magnetic Anisotropy Sagnotti, Leonardo Encyclopedia of Solid Earth Geophysics https://doi.org/10.1007/978-3-030-10475-7_113-1	reference-book	March 2020
Magnetic Anisotropy Sagnotti, Leonardo Encyclopedia of Solid Earth Geophysics https://doi.org/10.1007/978-3-030-58631-7_113	book	January 2021
The Electronic Structure and the State of Compositional Order in Metallic Alloys Gyorffy, B. L.; Johnson, D. D.; Pinski, F. J. Alloy Phase Stability https://doi.org/10.1007/978-94-009-0915-1_28	book	January 1989
On the calculation of the energy of a Bloch wave in a metal Korringa, J. Physica, Vol. 13, Issue 6-7 https://doi.org/10.1016/0031-8914(47)90013-X	journal	August 1947
On the calculation of the energy of a Bloch wave in a metal Korringa, J. Physica, Vol. 13, Issue 6-7 https://doi.org/10.1016/0031-8914(47)90013-x	journal	August 1947
Local spin density functional approach to the theory of exchange interactions in ferromagnetic metals and alloys Liechtenstein, A. I.; Katsnelson, M. I.; Antropov, V. P. Journal of Magnetism and Magnetic Materials, Vol. 67, Issue 1 https://doi.org/10.1016/0304-8853(87)90721-9	journal	May 1987
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Permanent magnet applications Coey, J. M. D. Journal of Magnetism and Magnetic Materials, Vol. 248, Issue 3 https://doi.org/10.1016/S0304-8853(02)00335-9	journal	August 2002
Magnetic anisotropy Fujimori, H. Amorphous Metallic Alloys https://doi.org/10.1016/b978-0-408-11030-3.50021-2	book	January 1983
Permanent Magnet Applications Furlani, Edward P. Permanent Magnet and Electromechanical Devices https://doi.org/10.1016/b978-012269951-1/50005-x	book	January 2001
Permanent magnet applications Coey, J. M. D. Journal of Magnetism and Magnetic Materials, Vol. 248, Issue 3 https://doi.org/10.1016/s0304-8853(02)00335-9	journal	August 2002
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15925-2	journal	April 2020
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Origin of the spin reorientation transitions in (Fe1–xCox)2B alloys Belashchenko, Kirill D.; Ke, Liqin; Däne, Markus Applied Physics Letters, Vol. 106, Issue 6 https://doi.org/10.1063/1.4908056	journal	February 2015
Mossbauer study of the intermetallic compounds (Fe _1-x Co _x ) ₂ B and (Fe _1-x Co _x )B Takacs, L.; Cadeville, M. C.; Vincze, I. Journal of Physics F: Metal Physics, Vol. 5, Issue 4 https://doi.org/10.1088/0305-4608/5/4/021	journal	April 1975
Nanomagnetics Skomski, R. Journal of Physics: Condensed Matter, Vol. 15, Issue 20 https://doi.org/10.1088/0953-8984/15/20/202	journal	May 2003
Vibrational Properties of Imperfect Crystals with Large Defect Concentrations Taylor, D. W. Physical Review, Vol. 156, Issue 3 https://doi.org/10.1103/PhysRev.156.1017	journal	April 1967
Coherent-Potential Model of Substitutional Disordered Alloys Soven, Paul Physical Review, Vol. 156, Issue 3 https://doi.org/10.1103/PhysRev.156.809	journal	April 1967
Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium Kohn, W.; Rostoker, N. Physical Review, Vol. 94, Issue 5 https://doi.org/10.1103/PhysRev.94.1111	journal	June 1954
Calculation of self-consistent potentials for substitutionally disordered systems with application to the Ag x − Pd 1 − x alloy series Winter, H.; Stocks, G. M. Physical Review B, Vol. 27, Issue 2 https://doi.org/10.1103/PhysRevB.27.882	journal	January 1983
Total-energy and pressure calculations for random substitutional alloys Johnson, D. D.; Nicholson, D. M.; Pinski, F. J. Physical Review B, Vol. 41, Issue 14 https://doi.org/10.1103/PhysRevB.41.9701	journal	May 1990
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Fully unconstrained noncollinear magnetism within the projector augmented-wave method Hobbs, D.; Kresse, G.; Hafner, J. Physical Review B, Vol. 62, Issue 17 https://doi.org/10.1103/PhysRevB.62.11556	journal	November 2000
Itinerant-electron magnetocrystalline anisotropy energy of YCo 5 and related compounds Steinbeck, Lutz; Richter, Manuel; Eschrig, Helmut Physical Review B, Vol. 63, Issue 18 https://doi.org/10.1103/PhysRevB.63.184431	journal	April 2001
Calculation of magnetic anisotropy energy in SmCo 5 Larson, P.; Mazin, I. I.; Papaconstantopoulos, D. A. Physical Review B, Vol. 67, Issue 21 https://doi.org/10.1103/PhysRevB.67.214405	journal	June 2003
J dependence in the LSDA + U treatment of noncollinear magnets Bousquet, Eric; Spaldin, Nicola Physical Review B, Vol. 82, Issue 22 https://doi.org/10.1103/PhysRevB.82.220402	journal	December 2010
Electronic structure of LaBr 3 from quasiparticle self-consistent G W calculations Åberg, Daniel; Sadigh, Babak; Erhart, Paul Physical Review B, Vol. 85, Issue 12 https://doi.org/10.1103/PhysRevB.85.125134	journal	March 2012
Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet Antropov, V. P.; Antonov, V. N.; Bekenov, L. V. Physical Review B, Vol. 90, Issue 5 https://doi.org/10.1103/PhysRevB.90.054404	journal	August 2014
Colossal anisotropy of the magnetic properties of doped lithium nitrodometalates Antropov, V. P.; Antonov, V. N. Physical Review B, Vol. 90, Issue 9 https://doi.org/10.1103/PhysRevB.90.094406	journal	September 2014
Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation Johnson, D. D.; Nicholson, D. M.; Pinski, F. J. Physical Review Letters, Vol. 56, Issue 19 https://doi.org/10.1103/PhysRevLett.56.2088	journal	May 1986
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Vibrational Properties of Imperfect Crystals with Large Defect Concentrations Taylor, D. W. Physical Review, Vol. 156, Issue 3 https://doi.org/10.1103/physrev.156.1017	journal	April 1967
Coherent-Potential Model of Substitutional Disordered Alloys Soven, Paul Physical Review, Vol. 156, Issue 3 https://doi.org/10.1103/physrev.156.809	journal	April 1967
Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium Kohn, W.; Rostoker, N. Physical Review, Vol. 94, Issue 5 https://doi.org/10.1103/physrev.94.1111	journal	June 1954
Calculation of self-consistent potentials for substitutionally disordered systems with application to the Ag x − Pd 1 − x alloy series Winter, H.; Stocks, G. M. Physical Review B, Vol. 27, Issue 2 https://doi.org/10.1103/physrevb.27.882	journal	January 1983
Total-energy and pressure calculations for random substitutional alloys Johnson, D. D.; Nicholson, D. M.; Pinski, F. J. Physical Review B, Vol. 41, Issue 14 https://doi.org/10.1103/physrevb.41.9701	journal	May 1990
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/physrevb.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/physrevb.49.14251	journal	May 1994
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/physrevb.49.16223	journal	June 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/physrevb.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/physrevb.57.1505	journal	January 1998
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/physrevb.59.1758	journal	January 1999
Fully unconstrained noncollinear magnetism within the projector augmented-wave method Hobbs, D.; Kresse, G.; Hafner, J. Physical Review B, Vol. 62, Issue 17 https://doi.org/10.1103/physrevb.62.11556	journal	November 2000
Itinerant-electron magnetocrystalline anisotropy energy of YCo 5 and related compounds Steinbeck, Lutz; Richter, Manuel; Eschrig, Helmut Physical Review B, Vol. 63, Issue 18 https://doi.org/10.1103/physrevb.63.184431	journal	April 2001
Calculation of magnetic anisotropy energy in SmCo 5 Larson, P.; Mazin, I. I.; Papaconstantopoulos, D. A. Physical Review B, Vol. 67, Issue 21 https://doi.org/10.1103/physrevb.67.214405	journal	June 2003
J dependence in the LSDA + U treatment of noncollinear magnets Bousquet, Eric; Spaldin, Nicola Physical Review B, Vol. 82, Issue 22 https://doi.org/10.1103/physrevb.82.220402	journal	December 2010
Electronic structure of LaBr 3 from quasiparticle self-consistent G W calculations Åberg, Daniel; Sadigh, Babak; Erhart, Paul Physical Review B, Vol. 85, Issue 12 https://doi.org/10.1103/physrevb.85.125134	journal	March 2012
Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet Antropov, V. P.; Antonov, V. N.; Bekenov, L. V. Physical Review B, Vol. 90, Issue 5 https://doi.org/10.1103/physrevb.90.054404	journal	August 2014
Colossal anisotropy of the magnetic properties of doped lithium nitrodometalates Antropov, V. P.; Antonov, V. N. Physical Review B, Vol. 90, Issue 9 https://doi.org/10.1103/physrevb.90.094406	journal	September 2014
Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation Johnson, D. D.; Nicholson, D. M.; Pinski, F. J. Physical Review Letters, Vol. 56, Issue 19 https://doi.org/10.1103/physrevlett.56.2088	journal	May 1986
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Permanent magnet applications Gould, J. IEEE Transactions on Magnetics, Vol. 5, Issue 4 https://doi.org/10.1109/tmag.1969.1066646	journal	December 1969
Magnetocrystalline Anisotropy in (Fe _{1- x} Co _x ) ₂ B System Iga, Atsushi Japanese Journal of Applied Physics, Vol. 9, Issue 4 https://doi.org/10.1143/JJAP.9.415	journal	April 1970
Magnetocrystalline Anisotropy in (Fe _{1- x} Co _x ) ₂ B System Iga, Atsushi Japanese Journal of Applied Physics, Vol. 9, Issue 4 https://doi.org/10.1143/jjap.9.415	journal	April 1970
Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet Antropov, V. P.; Antonov, V. N.; Bekenov, L. V. arXiv https://doi.org/10.48550/arxiv.1408.3540	text	January 2014

Cited By (3)

Discovery of ferromagnetism with large magnetic anisotropy in ZrMnP and HfMnP Lamichhane, Tej N.; Taufour, Valentin; Masters, Morgan W. Applied Physics Letters, Vol. 109, Issue 9 https://doi.org/10.1063/1.4961933	journal	August 2016
Magnetocrystalline anisotropy of Laves phase Fe 2 Ta 1 − x W x from first principles: Effect of 3 d − 5 d hybridization Edström, Alexander Physical Review B, Vol. 96, Issue 6 https://doi.org/10.1103/physrevb.96.064422	journal	August 2017
Discovery of ferromagnetism with large magnetic anisotropy in ZrMnP and HfMnP Lamichhane, Tej N.; Taufour, Valentin; Masters, Morgan W. arXiv https://doi.org/10.48550/arxiv.1612.03166	text	January 2016

Similar Records

Magnetocrystalline Anisotropy of Magnetic Grains in Co80Pt20:Oxide Thin Films Probed by X-ray Magnetic Circular Dichroism

Journal Article · Tue Jan 11 23:00:00 EST 2011 · Journal of Applied Physics · OSTI ID:1026800

Tuning magnetocrystalline anisotropy by cobalt alloying in hexagonal Fe₃Ge₁

Journal Article · Fri Sep 21 00:00:00 EDT 2018 · Scientific Reports · OSTI ID:1482435

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY