DC Field | Value | Language |
---|---|---|
dc.contributor.author | Nahm, Ho Hyun | ko |
dc.contributor.author | Park, CH | ko |
dc.date.accessioned | 2017-12-19T03:11:52Z | - |
dc.date.available | 2017-12-19T03:11:52Z | - |
dc.date.created | 2017-12-08 | - |
dc.date.created | 2017-12-08 | - |
dc.date.issued | 2010-01 | - |
dc.identifier.citation | JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.56, no.1, pp.485 - 489 | - |
dc.identifier.issn | 0374-4884 | - |
dc.identifier.uri | http://hdl.handle.net/10203/228686 | - |
dc.description.abstract | The microscopic structures of hydrogen impurities in anatase TiO2 are investigated through first-principles LDA+U calculations. We find that the shallow-donor-like interstitial H (H-int) in anatase TiO2 is stabilized by the formation of a hydroxyl OH- ion. We examine the interaction between H and the oxygen vacancy (V-O) and found that the H-int can be captured by a donor-like V-O defect with a large binding energy of 1.12 eV by using U - J = 5.0 eV. It is important that there is no gap state for the H circle plus V-O complex, contrary to the deep donor-like V-O. | - |
dc.language | English | - |
dc.publisher | KOREAN PHYSICAL SOC | - |
dc.subject | AUGMENTED-WAVE METHOD | - |
dc.subject | TITANIUM-DIOXIDE | - |
dc.subject | OPTICAL-PROPERTIES | - |
dc.subject | SEMICONDUCTORS | - |
dc.subject | RUTILE | - |
dc.subject | OXIDE | - |
dc.title | First-Principles LDA plus U Study of Hydrogen Impurities in Anatase TiO2 | - |
dc.type | Article | - |
dc.identifier.wosid | 000273769800030 | - |
dc.identifier.scopusid | 2-s2.0-77956297893 | - |
dc.type.rims | ART | - |
dc.citation.volume | 56 | - |
dc.citation.issue | 1 | - |
dc.citation.beginningpage | 485 | - |
dc.citation.endingpage | 489 | - |
dc.citation.publicationname | JOURNAL OF THE KOREAN PHYSICAL SOCIETY | - |
dc.identifier.doi | 10.3938/jkps.56.485 | - |
dc.contributor.localauthor | Nahm, Ho Hyun | - |
dc.contributor.nonIdAuthor | Park, CH | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article; Proceedings Paper | - |
dc.subject.keywordAuthor | Anatase TiO2 | - |
dc.subject.keywordAuthor | First-principles calculations | - |
dc.subject.keywordAuthor | Hydrogen | - |
dc.subject.keywordPlus | AUGMENTED-WAVE METHOD | - |
dc.subject.keywordPlus | TITANIUM-DIOXIDE | - |
dc.subject.keywordPlus | OPTICAL-PROPERTIES | - |
dc.subject.keywordPlus | SEMICONDUCTORS | - |
dc.subject.keywordPlus | RUTILE | - |
dc.subject.keywordPlus | OXIDE | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.