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

Computergestützte Materialphysik

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Originalsprache	Englisch
Aufsatznummer	454004
Seitenumfang	9
Fachzeitschrift	Journal of Physics Condensed Matter
Jahrgang	29
Ausgabenummer	45
DOIs	https://doi.org/10.1088/1361-648X/aa867e
Publikationsstatus	Veröffentlicht - 20 Okt. 2017

ÖFOS 2012

103015 Kondensierte Materie
103018 Materialphysik

Zugriff auf Dokument

10.1088/1361-648X/aa867e

Andere Dateien und Links

http://www.scopus.com/inward/record.url?scp=85037726555&partnerID=8YFLogxK

Elektronenkorrelation und Spin-Bahn-Kopplung in 4d und 5d Übergansmetalloxide
Franchini, C.
1/04/14 → 31/03/18
Projekt: Forschungsförderung

Zitationsweisen

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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",

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AU - He, Jiangang

AU - Franchini, Cesare

PY - 2017/10/20

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KW - band gap

KW - density functional theory

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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

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U2 - 10.1088/1361-648X/aa867e

DO - 10.1088/1361-648X/aa867e

M3 - Article

AN - SCOPUS:85037726555

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VL - 29

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 45

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

ÖFOS 2012

Zugriff auf Dokument

Andere Dateien und Links

Fingerprint

Projekte

Elektronenkorrelation und Spin-Bahn-Kopplung in 4d und 5d Übergansmetalloxide

Zitationsweisen