First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe

Gul Rahman; In Gee Kim; Arthur J. Freeman

doi:10.1016/j.jmmm.2010.05.051

First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe

Gul Rahman, In Gee Kim^*, Arthur J. Freeman

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

Based on results of density functional theory (DFT) calculations with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), we propose a new magnetic material, CsCl-type FeSe. The calculations reveal the existence of ferromagnetic (FM) and antiferromagnetic (AFM) states over a wide range of lattice constants. At 3.12 in the GGA, the equilibrium state is found to be AFM with a local Fe magnetic moment of ±2.69μB. A metastable FM state with Fe and Se local magnetic moments of 2.00 and -0.032μB, respectively, lies 171.7 meV above the AFM state. Its equilibrium lattice constant is ∼2% smaller than that of the AFM state, implying that when the system undergoes a phase transition from the AFM state to the FM one, the transition is accompanied by volume contraction. Such an AFMFM transition is attributed to spin-density z-reflection symmetry; the symmetry driven AFMFM transition is not altered by spinorbit coupling. The relative stability of different magnetic phases is discussed in terms of the local density of states. We find that CsCl-type FeSe is mechanically stable, but the magnetic states are expected to be brittle.

Original language	English (US)
Pages (from-to)	3153-3158
Number of pages	6
Journal	Journal of Magnetism and Magnetic Materials
Volume	322
Issue number	20
DOIs	https://doi.org/10.1016/j.jmmm.2010.05.051
State	Published - Oct 2010

Funding

The authors appreciate H.K.D.H. Bhadeshia for his careful reading of the manuscript. I.G. Kim thanks Jong-Hoon Chung for helpful discussions on experimental realization. This work was supported in part by the Steel Innovation Program of POSCO, by the Basic Science Research Program (Grant no. 2009-0088216 ) through the National Research Foundation funded by Ministry of Education, Science and Technology of the Republic of Korea, and by the US Department of Energy (Grant no. DE-FGO2-88ER 45372 ).

Keywords

CsCl-type FeSe
Electronic structure
First-order magnetic transition
First-principles calculations
Mechanical stability
Spin-density-reflection symmetry

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1016/j.jmmm.2010.05.051

Cite this

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title = "First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe",

abstract = "Based on results of density functional theory (DFT) calculations with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), we propose a new magnetic material, CsCl-type FeSe. The calculations reveal the existence of ferromagnetic (FM) and antiferromagnetic (AFM) states over a wide range of lattice constants. At 3.12 in the GGA, the equilibrium state is found to be AFM with a local Fe magnetic moment of ±2.69μB. A metastable FM state with Fe and Se local magnetic moments of 2.00 and -0.032μB, respectively, lies 171.7 meV above the AFM state. Its equilibrium lattice constant is ∼2% smaller than that of the AFM state, implying that when the system undergoes a phase transition from the AFM state to the FM one, the transition is accompanied by volume contraction. Such an AFMFM transition is attributed to spin-density z-reflection symmetry; the symmetry driven AFMFM transition is not altered by spinorbit coupling. The relative stability of different magnetic phases is discussed in terms of the local density of states. We find that CsCl-type FeSe is mechanically stable, but the magnetic states are expected to be brittle.",

keywords = "CsCl-type FeSe, Electronic structure, First-order magnetic transition, First-principles calculations, Mechanical stability, Spin-density-reflection symmetry",

author = "Gul Rahman and {Gee Kim}, In and Freeman, {Arthur J.}",

note = "Funding Information: The authors appreciate H.K.D.H. Bhadeshia for his careful reading of the manuscript. I.G. Kim thanks Jong-Hoon Chung for helpful discussions on experimental realization. This work was supported in part by the Steel Innovation Program of POSCO, by the Basic Science Research Program (Grant no. 2009-0088216 ) through the National Research Foundation funded by Ministry of Education, Science and Technology of the Republic of Korea, and by the US Department of Energy (Grant no. DE-FGO2-88ER 45372 ).",

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doi = "10.1016/j.jmmm.2010.05.051",

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AU - Rahman, Gul

AU - Gee Kim, In

AU - Freeman, Arthur J.

N1 - Funding Information: The authors appreciate H.K.D.H. Bhadeshia for his careful reading of the manuscript. I.G. Kim thanks Jong-Hoon Chung for helpful discussions on experimental realization. This work was supported in part by the Steel Innovation Program of POSCO, by the Basic Science Research Program (Grant no. 2009-0088216 ) through the National Research Foundation funded by Ministry of Education, Science and Technology of the Republic of Korea, and by the US Department of Energy (Grant no. DE-FGO2-88ER 45372 ).

PY - 2010/10

Y1 - 2010/10

N2 - Based on results of density functional theory (DFT) calculations with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), we propose a new magnetic material, CsCl-type FeSe. The calculations reveal the existence of ferromagnetic (FM) and antiferromagnetic (AFM) states over a wide range of lattice constants. At 3.12 in the GGA, the equilibrium state is found to be AFM with a local Fe magnetic moment of ±2.69μB. A metastable FM state with Fe and Se local magnetic moments of 2.00 and -0.032μB, respectively, lies 171.7 meV above the AFM state. Its equilibrium lattice constant is ∼2% smaller than that of the AFM state, implying that when the system undergoes a phase transition from the AFM state to the FM one, the transition is accompanied by volume contraction. Such an AFMFM transition is attributed to spin-density z-reflection symmetry; the symmetry driven AFMFM transition is not altered by spinorbit coupling. The relative stability of different magnetic phases is discussed in terms of the local density of states. We find that CsCl-type FeSe is mechanically stable, but the magnetic states are expected to be brittle.

AB - Based on results of density functional theory (DFT) calculations with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), we propose a new magnetic material, CsCl-type FeSe. The calculations reveal the existence of ferromagnetic (FM) and antiferromagnetic (AFM) states over a wide range of lattice constants. At 3.12 in the GGA, the equilibrium state is found to be AFM with a local Fe magnetic moment of ±2.69μB. A metastable FM state with Fe and Se local magnetic moments of 2.00 and -0.032μB, respectively, lies 171.7 meV above the AFM state. Its equilibrium lattice constant is ∼2% smaller than that of the AFM state, implying that when the system undergoes a phase transition from the AFM state to the FM one, the transition is accompanied by volume contraction. Such an AFMFM transition is attributed to spin-density z-reflection symmetry; the symmetry driven AFMFM transition is not altered by spinorbit coupling. The relative stability of different magnetic phases is discussed in terms of the local density of states. We find that CsCl-type FeSe is mechanically stable, but the magnetic states are expected to be brittle.

KW - CsCl-type FeSe

KW - Electronic structure

KW - First-order magnetic transition

KW - First-principles calculations

KW - Mechanical stability

KW - Spin-density-reflection symmetry

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ER -

First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe

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