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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 |
| タイトル: | Electronic and structural properties of the oxygen vacancy in BaTiO3 |
| 著者: | Choi, Minseok Oba, Fumiyasu  Tanaka, Isao   https://orcid.org/0000-0002-4616-118X (unconfirmed) |
| キーワード: | barium compounds density functional theory energy gap HF calculations titanium compounds vacancies (crystal) |
| 発行日: | Apr-2011 |
| 出版者: | American Institute of Physics |
| 誌名: | APPLIED PHYSICS LETTERS |
| 巻: | 98 |
| 号: | 17 |
| 論文番号: | 172901 |
| 抄録: | 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. |
| 著作権等: | 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 |
| URI: | http://hdl.handle.net/2433/160634 |
| DOI(出版社版): | 10.1063/1.3583460 |
| 関連リンク: | http://link.aip.org/link/?apl/98/172901 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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