Non-Heisenberg magnetism in a quaternary spin-gapless semiconductor
Abstract
Understanding of spin-gapless semiconductors with fully spin-polarized charge carriers is critically important because of their promise for spintronic applications. Here, we report non-collinear spin structures, magnetic ground state, and effective exchange interactions of the spin-gapless semiconductor CoFeCrAl investigated with noncollinear density functional calculations. The ground state of CoFeCrAl is ferrimagnetic and has a spin configuration with ↓ Fe, ↑ Co and ↑ Cr spins. In our constrained calculations, the magnetizations of the Fe, Co, and Cr sublattices are rotated by various angles θ, which give rise to three sets of noncollinear spin structures. For all three elements, the magnetic energy increases with the angle, which reconfirms the ferrimagnetic spin structure. During rotation, the magnitudes of the Co and Cr spins remain almost unchanged, whereas that of Fe strongly decreases as a function of the angle θ. This indicates that the finite-temperature behavior of CoFeCrAl is characterized by a pronounced non-Heisenberg behavior of the ↓ Fe moments, whereas the ↑ Co and ↑ Cr moments are Heisenberg-like. Here, we discuss how this feature affects the finite-temperature behavior of the alloy beyond the commonly considered intersublattice Heisenberg exchange.
- Authors:
-
- Indian Inst. of Technology, Himachal Pradesh (India); Univ. of Nebraska, Lincoln, NE (United States); Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Indian Inst. of Technology, Himachal Pradesh (India)
- Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Univ. of Nebraska, Lincoln, NE (United States)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office
- OSTI Identifier:
- 1579930
- Alternate Identifier(s):
- OSTI ID: 1702702
- Report Number(s):
- IS-J-10090
Journal ID: ISSN 0304-8853; TRN: US2102268
- Grant/Contract Number:
- AC02-07CH11358; FG02-04ER46152
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Magnetism and Magnetic Materials
- Additional Journal Information:
- Journal Volume: 497; Journal Issue: C; Journal ID: ISSN 0304-8853
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; spin-gapless semiconductor; constrained spins; atomic moment; exchange-interaction constant
Citation Formats
Chaudhary, Renu, Kashyap, A., Paudyal, Durga, Sellmeyer, D. J., and Skomski, R. Non-Heisenberg magnetism in a quaternary spin-gapless semiconductor. United States: N. p., 2019.
Web. doi:10.1016/j.jmmm.2019.166058.
Chaudhary, Renu, Kashyap, A., Paudyal, Durga, Sellmeyer, D. J., & Skomski, R. Non-Heisenberg magnetism in a quaternary spin-gapless semiconductor. United States. https://doi.org/10.1016/j.jmmm.2019.166058
Chaudhary, Renu, Kashyap, A., Paudyal, Durga, Sellmeyer, D. J., and Skomski, R. Thu .
"Non-Heisenberg magnetism in a quaternary spin-gapless semiconductor". United States. https://doi.org/10.1016/j.jmmm.2019.166058. https://www.osti.gov/servlets/purl/1579930.
@article{osti_1579930,
title = {Non-Heisenberg magnetism in a quaternary spin-gapless semiconductor},
author = {Chaudhary, Renu and Kashyap, A. and Paudyal, Durga and Sellmeyer, D. J. and Skomski, R.},
abstractNote = {Understanding of spin-gapless semiconductors with fully spin-polarized charge carriers is critically important because of their promise for spintronic applications. Here, we report non-collinear spin structures, magnetic ground state, and effective exchange interactions of the spin-gapless semiconductor CoFeCrAl investigated with noncollinear density functional calculations. The ground state of CoFeCrAl is ferrimagnetic and has a spin configuration with ↓ Fe, ↑ Co and ↑ Cr spins. In our constrained calculations, the magnetizations of the Fe, Co, and Cr sublattices are rotated by various angles θ, which give rise to three sets of noncollinear spin structures. For all three elements, the magnetic energy increases with the angle, which reconfirms the ferrimagnetic spin structure. During rotation, the magnitudes of the Co and Cr spins remain almost unchanged, whereas that of Fe strongly decreases as a function of the angle θ. This indicates that the finite-temperature behavior of CoFeCrAl is characterized by a pronounced non-Heisenberg behavior of the ↓ Fe moments, whereas the ↑ Co and ↑ Cr moments are Heisenberg-like. Here, we discuss how this feature affects the finite-temperature behavior of the alloy beyond the commonly considered intersublattice Heisenberg exchange.},
doi = {10.1016/j.jmmm.2019.166058},
journal = {Journal of Magnetism and Magnetic Materials},
number = C,
volume = 497,
place = {United States},
year = {Thu Nov 21 00:00:00 EST 2019},
month = {Thu Nov 21 00:00:00 EST 2019}
}
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Works referenced in this record:
Proposal for a New Class of Materials: Spin Gapless Semiconductors
journal, April 2008
- Wang, X. L.
- Physical Review Letters, Vol. 100, Issue 15
Recent advances in the Heusler based spin-gapless semiconductors
journal, January 2016
- Wang, Xiaotian; Cheng, Zhenxiang; Wang, Jianli
- Journal of Materials Chemistry C, Vol. 4, Issue 30
High-throughput screening for spin-gapless semiconductors in quaternary Heusler compounds
journal, February 2019
- Gao, Qiang; Opahle, Ingo; Zhang, Hongbin
- Physical Review Materials, Vol. 3, Issue 2
Half-Metallic Antiferromagnets
journal, February 1995
- van Leuken, H.; de Groot, R. A.
- Physical Review Letters, Vol. 74, Issue 7
Über Manganbronze und über die Synthese magnetisierbarer Legierungen aus unmagnetischen Metallen
journal, February 1904
- Heusler, Fr.
- Zeitschrift für Angewandte Chemie, Vol. 17, Issue 9
Slater-Pauling behavior in LiMgPdSn-type multifunctional quaternary Heusler materials: Half-metallicity, spin-gapless and magnetic semiconductors
journal, May 2013
- Özdoğan, K.; Şaşıoğlu, E.; Galanakis, I.
- Journal of Applied Physics, Vol. 113, Issue 19
Magnetism, electron transport and effect of disorder in CoFeCrAl
journal, May 2015
- Kharel, P.; Zhang, W.; Skomski, R.
- Journal of Physics D: Applied Physics, Vol. 48, Issue 24
Half-metallicity in highly L21-ordered CoFeCrAl thin films
journal, October 2016
- Jin, Y.; Kharel, P.; Valloppilly, S. R.
- Applied Physics Letters, Vol. 109, Issue 14
Magnetism in cubic manganese-rich Heusler compounds
journal, December 2014
- Wollmann, Lukas; Chadov, Stanislav; Kübler, Jürgen
- Physical Review B, Vol. 90, Issue 21
Structural disorder and magnetism in the spin-gapless semiconductor CoFeCrAl
journal, May 2016
- Choudhary, Renu; Kharel, Parashu; Valloppilly, Shah R.
- AIP Advances, Vol. 6, Issue 5
Large Noncollinearity and Spin Reorientation in the Novel Heusler Magnet
journal, August 2014
- Meshcheriakova, O.; Chadov, S.; Nayak, A. K.
- Physical Review Letters, Vol. 113, Issue 8
Emergence of spin spiral magnetic order in Mn based inverse Heusler alloys
journal, April 2014
- Paul, S.; Ghosh, S.; Sanyal, B.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 19
First-principles calculations of spin spirals in and
journal, February 2003
- Enkovaara, J.; Ayuela, A.; Jalkanen, J.
- Physical Review B, Vol. 67, Issue 5
Very Weak Itinerant Ferromagnets; Application to ZrZn 2
journal, February 1968
- Wohlfarth, E. P.
- Journal of Applied Physics, Vol. 39, Issue 2
The Curie temperature of the ferromagnetic transition metals and their compounds
journal, December 1987
- Mohn, P.; Wohlfarth, E. P.
- Journal of Physics F: Metal Physics, Vol. 17, Issue 12
Exchange and magnetic order in bulk and nanostructured Fe5Si3
journal, August 2018
- Skomski, R.; Kumar, P.; Balamurugan, B.
- Journal of Magnetism and Magnetic Materials, Vol. 460
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Constrained density functional for noncollinear magnetism
journal, February 2015
- Ma, Pui-Wai; Dudarev, S. L.
- Physical Review B, Vol. 91, Issue 5
Constrained Density Functional Theory
journal, November 2011
- Kaduk, Benjamin; Kowalczyk, Tim; Van Voorhis, Troy
- Chemical Reviews, Vol. 112, Issue 1
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
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
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
journal, October 2008
- Hafner, Jürgen
- Journal of Computational Chemistry, Vol. 29, Issue 13
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
journal, December 1996
- Perdew, John P.; Burke, Kieron; Wang, Yue
- Physical Review B, Vol. 54, Issue 23
High spin polarization and spin splitting in equiatomic quaternary CoFeCrAl Heusler alloy
journal, November 2015
- Bainsla, Lakhan; Mallick, A. I.; Coelho, A. A.
- Journal of Magnetism and Magnetic Materials, Vol. 394
Structural, electronic and magnetic properties of quaternary half-metallic Heusler alloy CoFeCrAl
journal, March 2013
- Nehra, Jagdish; Sudheesh, V. D.; Lakshmi, N.
- physica status solidi (RRL) - Rapid Research Letters, Vol. 7, Issue 4
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