Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

Jiangang He; Cesare Franchini

doi:10.1088/1361-648X/aa867e

Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	454004
Number of pages	9
Journal	Journal of Physics Condensed Matter
Volume	29
Issue number	45
DOIs	https://doi.org/10.1088/1361-648X/aa867e
Publication status	Published - 20 Oct 2017

Austrian Fields of Science 2012

103015 Condensed matter
103018 Materials physics

Keywords

band gap
density functional theory
dielectric constant
oxides semiconductors
self-consistent hybrid functionals
ENERGY
TEMPERATURE-DEPENDENCE
OPTICAL-PROPERTIES
GENERALIZED GRADIENT APPROXIMATION
DIELECTRIC-PROPERTIES
REFRACTIVE-INDEX
PEROVSKITE
EXCHANGE
POLARIZATION
ELECTRONIC-STRUCTURE

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10.1088/1361-648X/aa867e

Cite this

@article{9345e35497204886aacb2b8e4efd77d4,

title = "Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors",

keywords = "band gap, density functional theory, dielectric constant, oxides semiconductors, self-consistent hybrid functionals, ENERGY, TEMPERATURE-DEPENDENCE, OPTICAL-PROPERTIES, GENERALIZED GRADIENT APPROXIMATION, DIELECTRIC-PROPERTIES, REFRACTIVE-INDEX, PEROVSKITE, EXCHANGE, POLARIZATION, ELECTRONIC-STRUCTURE",

author = "Jiangang He and Cesare Franchini",

note = "Publisher Copyright: {\textcopyright} 2017 IOP Publishing Ltd.",

year = "2017",

month = oct,

day = "20",

doi = "10.1088/1361-648X/aa867e",

language = "English",

volume = "29",

journal = "Journal of Physics Condensed Matter",

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TY - JOUR

T1 - Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

AU - He, Jiangang

AU - Franchini, Cesare

PY - 2017/10/20

Y1 - 2017/10/20

KW - band gap

KW - density functional theory

KW - dielectric constant

KW - oxides semiconductors

KW - self-consistent hybrid functionals

KW - ENERGY

KW - TEMPERATURE-DEPENDENCE

KW - OPTICAL-PROPERTIES

KW - GENERALIZED GRADIENT APPROXIMATION

KW - DIELECTRIC-PROPERTIES

KW - REFRACTIVE-INDEX

KW - PEROVSKITE

KW - EXCHANGE

KW - POLARIZATION

KW - ELECTRONIC-STRUCTURE

UR - https://www.scopus.com/pages/publications/85037726555

U2 - 10.1088/1361-648X/aa867e

DO - 10.1088/1361-648X/aa867e

M3 - Article

AN - SCOPUS:85037726555

SN - 0953-8984

VL - 29

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 45

M1 - 454004

ER -

Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

Austrian Fields of Science 2012

Keywords

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Electron correlation and spin-orbit coupling in 4d and 5d transition metal oxides

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Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

Austrian Fields of Science 2012

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Electron correlation and spin-orbit coupling in 4d and 5d transition metal oxides

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