GW calculations on post-transition-metal oxides

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dc.contributor.authorKang, Younghoko
dc.contributor.authorKang, Gijaeko
dc.contributor.authorNahm, Ho-Hyunko
dc.contributor.authorCho, Seong-Hoko
dc.contributor.authorPark, Young Sooko
dc.contributor.authorHan, Seungwuko
dc.date.accessioned2017-12-19T03:11:30Z-
dc.date.available2017-12-19T03:11:30Z-
dc.date.created2017-12-08-
dc.date.created2017-12-08-
dc.date.issued2014-04-
dc.identifier.citationPHYSICAL REVIEW B, v.89, no.16-
dc.identifier.issn1098-0121-
dc.identifier.urihttp://hdl.handle.net/10203/228671-
dc.description.abstractIn order to establish the reliable GW scheme that can be consistently applied to post-transition-metal oxides (post-TMOs), we carry out comprehensive GW calculations on electronic structures of ZnO, Ga2O3, In2O3, and SnO2, the four representative post-TMOs. Various levels of self-consistency (G(0)W(0), GW(0), and QPGW(0)) and different starting functionals (GGA, GGA + U, and hybrid functional) are tested and their influence on the resulting electronic structure is closely analyzed. It is found that the GW0 scheme with GGA + U as the initial functional turns out to give the best agreement with experiment, implying that describing the position of metal-d level precisely in the ground state plays a critical role for the accurate dielectric property and quasiparticle band gap. Nevertheless, the computation on ZnO still suffers from the shallow Zn-d level and we propose a modified approach (GW(0) + U-d) that additionally considers an effective Hubbard U term during GW0 iterations and thereby significantly improves the band gap. It is also shown that a GGA + U-based GW0(+ Ud) scheme produces an accurate energy gap of crystalline InGaZnO4, implying that this can serve as a standard scheme that can be applied to general structures of post-TMOs.-
dc.languageEnglish-
dc.publisherAMERICAN PHYSICAL SOC-
dc.subjectELECTRONIC-STRUCTURE-
dc.subjectOPTICAL-PROPERTIES-
dc.subject1ST PRINCIPLES-
dc.subjectBAND-STRUCTURE-
dc.subjectZNO-
dc.subjectDEFECTS-
dc.subjectSPECTRA-
dc.subjectFILMS-
dc.subjectSNO2-
dc.titleGW calculations on post-transition-metal oxides-
dc.typeArticle-
dc.identifier.wosid000335320800003-
dc.identifier.scopusid2-s2.0-84899714695-
dc.type.rimsART-
dc.citation.volume89-
dc.citation.issue16-
dc.citation.publicationnamePHYSICAL REVIEW B-
dc.identifier.doi10.1103/PhysRevB.89.165130-
dc.contributor.localauthorNahm, Ho-Hyun-
dc.contributor.nonIdAuthorKang, Youngho-
dc.contributor.nonIdAuthorKang, Gijae-
dc.contributor.nonIdAuthorCho, Seong-Ho-
dc.contributor.nonIdAuthorPark, Young Soo-
dc.contributor.nonIdAuthorHan, Seungwu-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
dc.subject.keywordPlusELECTRONIC-STRUCTURE-
dc.subject.keywordPlusOPTICAL-PROPERTIES-
dc.subject.keywordPlus1ST PRINCIPLES-
dc.subject.keywordPlusBAND-STRUCTURE-
dc.subject.keywordPlusZNO-
dc.subject.keywordPlusDEFECTS-
dc.subject.keywordPlusSPECTRA-
dc.subject.keywordPlusFILMS-
dc.subject.keywordPlusSNO2-
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