Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

Peitao Liu; Cesare Franchini; Martijn Marsman; Georg Kresse

doi:10.1088/1361-648X/ab4150

Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

Peitao Liu (Corresponding author), Cesare Franchini, Martijn Marsman, Georg Kresse

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	015502
Pages (from-to)	015502
Number of pages	11
Journal	Journal of Physics: Condensed Matter
Volume	32
Issue number	1
Early online date	11 Oct 2019
DOIs	https://doi.org/10.1088/1361-648X/ab4150
Publication status	Published - 1 Jan 2020

Austrian Fields of Science 2012

103015 Condensed matter
103018 Materials physics

Keywords

BAND-GAP
ELECTRONIC-STRUCTURE
EXCHANGE
FOCK
GENERALIZED GRADIENT APPROXIMATION
INSULATING GAP
OPTICAL-PROPERTIES
OXIDES
SCHEMES
band gap
density functional theory
dielectric constant
hybrid functionals
transition-metal monoxides

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10.1088/1361-648X/ab4150Licence: CC BY 3.0

https://arxiv.org/abs/1902.05025

Cite this

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title = "Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO",

keywords = "BAND-GAP, ELECTRONIC-STRUCTURE, EXCHANGE, FOCK, GENERALIZED GRADIENT APPROXIMATION, INSULATING GAP, OPTICAL-PROPERTIES, OXIDES, SCHEMES, band gap, density functional theory, dielectric constant, hybrid functionals, transition-metal monoxides",

author = "Peitao Liu and Cesare Franchini and Martijn Marsman and Georg Kresse",

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AU - Liu, Peitao

AU - Franchini, Cesare

AU - Marsman, Martijn

AU - Kresse, Georg

PY - 2020/1/1

Y1 - 2020/1/1

KW - BAND-GAP

KW - ELECTRONIC-STRUCTURE

KW - EXCHANGE

KW - FOCK

KW - GENERALIZED GRADIENT APPROXIMATION

KW - INSULATING GAP

KW - OPTICAL-PROPERTIES

KW - OXIDES

KW - SCHEMES

KW - band gap

KW - density functional theory

KW - dielectric constant

KW - hybrid functionals

KW - transition-metal monoxides

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U2 - 10.1088/1361-648X/ab4150

DO - 10.1088/1361-648X/ab4150

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Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

Austrian Fields of Science 2012

Keywords

Access to Document

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ViCoM II: Vienna Computational Materials Laboratory

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Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Fingerprint

Projects

ViCoM II: Vienna Computational Materials Laboratory

Cite this