DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kang, Youngho | ko |
dc.contributor.author | Kang, Gijae | ko |
dc.contributor.author | Nahm, Ho-Hyun | ko |
dc.contributor.author | Cho, Seong-Ho | ko |
dc.contributor.author | Park, Young Soo | ko |
dc.contributor.author | Han, Seungwu | ko |
dc.date.accessioned | 2017-12-19T03:11:30Z | - |
dc.date.available | 2017-12-19T03:11:30Z | - |
dc.date.created | 2017-12-08 | - |
dc.date.created | 2017-12-08 | - |
dc.date.created | 2017-12-08 | - |
dc.date.issued | 2014-04 | - |
dc.identifier.citation | PHYSICAL REVIEW B, v.89, no.16 | - |
dc.identifier.issn | 1098-0121 | - |
dc.identifier.uri | http://hdl.handle.net/10203/228671 | - |
dc.description.abstract | In 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.language | English | - |
dc.publisher | AMERICAN PHYSICAL SOC | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.subject | OPTICAL-PROPERTIES | - |
dc.subject | 1ST PRINCIPLES | - |
dc.subject | BAND-STRUCTURE | - |
dc.subject | ZNO | - |
dc.subject | DEFECTS | - |
dc.subject | SPECTRA | - |
dc.subject | FILMS | - |
dc.subject | SNO2 | - |
dc.title | GW calculations on post-transition-metal oxides | - |
dc.type | Article | - |
dc.identifier.wosid | 000335320800003 | - |
dc.identifier.scopusid | 2-s2.0-84899714695 | - |
dc.type.rims | ART | - |
dc.citation.volume | 89 | - |
dc.citation.issue | 16 | - |
dc.citation.publicationname | PHYSICAL REVIEW B | - |
dc.identifier.doi | 10.1103/PhysRevB.89.165130 | - |
dc.contributor.localauthor | Nahm, Ho-Hyun | - |
dc.contributor.nonIdAuthor | Kang, Youngho | - |
dc.contributor.nonIdAuthor | Kang, Gijae | - |
dc.contributor.nonIdAuthor | Cho, Seong-Ho | - |
dc.contributor.nonIdAuthor | Park, Young Soo | - |
dc.contributor.nonIdAuthor | Han, Seungwu | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | OPTICAL-PROPERTIES | - |
dc.subject.keywordPlus | 1ST PRINCIPLES | - |
dc.subject.keywordPlus | BAND-STRUCTURE | - |
dc.subject.keywordPlus | ZNO | - |
dc.subject.keywordPlus | DEFECTS | - |
dc.subject.keywordPlus | SPECTRA | - |
dc.subject.keywordPlus | FILMS | - |
dc.subject.keywordPlus | SNO2 | - |
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