Electronic structures of oxygen-deficient Ta2O5

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dc.contributor.authorYang, Yongko
dc.contributor.authorNahm, Ho-Hyunko
dc.contributor.authorSugino, Osamuko
dc.contributor.authorOhno, Takahisako
dc.date.accessioned2017-12-19T03:11:42Z-
dc.date.available2017-12-19T03:11:42Z-
dc.date.created2017-12-08-
dc.date.created2017-12-08-
dc.date.created2017-12-08-
dc.date.issued2013-04-
dc.identifier.citationAIP ADVANCES, v.3, no.4-
dc.identifier.issn2158-3226-
dc.identifier.urihttp://hdl.handle.net/10203/228679-
dc.description.abstractWe provide a first-principles description of the crystalline and oxygen-deficient Ta2O5 using refined computational methods and models. By performing calculations on a number of candidate structures, we determined the low-temperature phase and several stable oxygen vacancy configurations, which are notably different from the previous results. The most stable charge-neutral vacancy site induces a shallow level near the bottom of conduction band. Stability of different charge states is studied. Based on the results, we discuss the implications of the level structures on experiments, including the leakage current in Ta2O5-based electronic devices and catalysts.-
dc.languageEnglish-
dc.publisherAMER INST PHYSICS-
dc.subjectAUGMENTED-WAVE METHOD-
dc.subjectTHIN-FILMS-
dc.subjectPOLYCRYSTALLINE CERAMICS-
dc.subjectDIELECTRIC-PROPERTIES-
dc.subjectTANTALUM PENTOXIDE-
dc.subjectCONSTANT-
dc.subjectVACANCY-
dc.titleElectronic structures of oxygen-deficient Ta2O5-
dc.typeArticle-
dc.identifier.wosid000318271100001-
dc.identifier.scopusid2-s2.0-84877611304-
dc.type.rimsART-
dc.citation.volume3-
dc.citation.issue4-
dc.citation.publicationnameAIP ADVANCES-
dc.identifier.doi10.1063/1.4800899-
dc.contributor.localauthorNahm, Ho-Hyun-
dc.contributor.nonIdAuthorYang, Yong-
dc.contributor.nonIdAuthorSugino, Osamu-
dc.contributor.nonIdAuthorOhno, Takahisa-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
dc.subject.keywordAuthorab initio calculations-
dc.subject.keywordAuthorconduction bands-
dc.subject.keywordAuthordefect states-
dc.subject.keywordAuthorenergy gap-
dc.subject.keywordAuthorleakage currents-
dc.subject.keywordAuthortantalum compounds-
dc.subject.keywordAuthorvacancies (crystal)-
dc.subject.keywordPlusAUGMENTED-WAVE METHOD-
dc.subject.keywordPlusTHIN-FILMS-
dc.subject.keywordPlusPOLYCRYSTALLINE CERAMICS-
dc.subject.keywordPlusDIELECTRIC-PROPERTIES-
dc.subject.keywordPlusTANTALUM PENTOXIDE-
dc.subject.keywordPlusCONSTANT-
dc.subject.keywordPlusVACANCY-
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