Screened hybrid functional applied to 3d(0)-> 3d(8) transition-metal perovskites LaMO3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties

Jiangang He; Cesare Franchini

doi:10.1103/PhysRevB.86.235117

Screened hybrid functional applied to 3d(0)-> 3d(8) transition-metal perovskites LaMO3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	235117
Number of pages	29
Journal	Physical Review B
Volume	86
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevB.86.235117
Publication status	Published - 13 Dec 2012

Austrian Fields of Science 2012

103009 Solid state physics
103015 Condensed matter
103025 Quantum mechanics
103036 Theoretical physics

Keywords

X-RAY-ABSORPTION
SPIN-STATE TRANSITION
NARROW ENERGY-BANDS
GENERALIZED GRADIENT APPROXIMATION
SELF-INTERACTION CORRECTION
AUGMENTED-WAVE METHOD
MEAN-FIELD THEORY
NEUTRON-DIFFRACTION
HARTREE-FOCK
DENSITY FUNCTIONALS

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10.1103/PhysRevB.86.235117

http://arxiv.org/abs/1209.0486

1 Correction

Erratum: Screened hybrid functional applied to 3d0→3d8 transition-metal perovskites LaM O3 (M=Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties (Physical Review B - Condensed Matter and Materials Physics (2012) 86 (235117))
He, J. & Franchini, C., 22 Jul 2014, In: Physical Review B. 90, 3, 1 p., 039907.
Publications: Contribution to journal › Correction › Peer Reviewed

Open Access

Cite this

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AU - Franchini, Cesare

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KW - MEAN-FIELD THEORY

KW - NEUTRON-DIFFRACTION

KW - HARTREE-FOCK

KW - DENSITY FUNCTIONALS

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Screened hybrid functional applied to 3d(0)-> 3d(8) transition-metal perovskites LaMO3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties

Austrian Fields of Science 2012

Keywords

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Research output

Erratum: Screened hybrid functional applied to 3d0→3d8 transition-metal perovskites LaM O3 (M=Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties (Physical Review B - Condensed Matter and Materials Physics (2012) 86 (235117))

Cite this