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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| 1.3583460.pdf | 494.93 kB | Adobe PDF | 見る/開く |
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| DCフィールド | 値 | 言語 |
|---|---|---|
| dc.contributor.author | Choi, Minseok | en |
| dc.contributor.author | Oba, Fumiyasu | en |
| dc.contributor.author | Tanaka, Isao | en |
| dc.date.accessioned | 2012-11-02T06:06:38Z | - |
| dc.date.available | 2012-11-02T06:06:38Z | - |
| dc.date.issued | 2011-04 | - |
| dc.identifier.issn | 0003-6951 | - |
| dc.identifier.uri | http://hdl.handle.net/2433/160634 | - |
| dc.description.abstract | The electronic and structural properties of the oxygen vacancy (Vo) in cubic BaTiO3 are studied using first-principles calculations based on a hybrid Hartree–Fock density functional approach. Our calculations identify the double shallow donor behavior of Vo, indicating its contribution to the n-type conductivity. In addition, a metastable configuration is found, which shows an off-symmetric atomic structure around Vo in conjunction with deep localized electronic states in the band gap. Based on the identified characteristics of Vo, the previous experimental and theoretical findings are explained. | en |
| dc.format.mimetype | application/pdf | - |
| dc.language.iso | eng | - |
| dc.publisher | American Institute of Physics | en |
| dc.rights | Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in APPLIED PHYSICS LETTERS 98, 172901 (2011) and may be found at http://link.aip.org/link/?apl/98/172901 | en |
| dc.subject | barium compounds | en |
| dc.subject | density functional theory | en |
| dc.subject | energy gap | en |
| dc.subject | HF calculations | en |
| dc.subject | titanium compounds | en |
| dc.subject | vacancies (crystal) | en |
| dc.title | Electronic and structural properties of the oxygen vacancy in BaTiO3 | en |
| dc.type | journal article | - |
| dc.type.niitype | Journal Article | - |
| dc.identifier.ncid | AA00543431 | - |
| dc.identifier.jtitle | APPLIED PHYSICS LETTERS | en |
| dc.identifier.volume | 98 | - |
| dc.identifier.issue | 17 | - |
| dc.relation.doi | 10.1063/1.3583460 | - |
| dc.textversion | publisher | - |
| dc.identifier.artnum | 172901 | - |
| dc.relation.url | http://link.aip.org/link/?apl/98/172901 | - |
| dcterms.accessRights | open access | - |
| 出現コレクション: | 学術雑誌掲載論文等 | |
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