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First-principles study on the energetics and vibrational properties of the S2 - impurity in alkali-halide crystals
https://doi.org/10.24517/00010298
https://doi.org/10.24517/000102983ddcddfc-2f5c-4e91-a0e0-515c5239aa43
| 名前 / ファイル | ライセンス | アクション |
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SC-PR-NISHIKAWA-K-224307.pdf (64.2 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||||
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| 公開日 | 2017-10-03 | |||||||||||
| タイトル | ||||||||||||
| タイトル | First-principles study on the energetics and vibrational properties of the S2 - impurity in alkali-halide crystals | |||||||||||
| 言語 | ||||||||||||
| 言語 | eng | |||||||||||
| 資源タイプ | ||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
| 資源タイプ | journal article | |||||||||||
| ID登録 | ||||||||||||
| ID登録 | 10.24517/00010298 | |||||||||||
| ID登録タイプ | JaLC | |||||||||||
| 著者 |
Nishidate, Kazume
× Nishidate, Kazume× Baba, Mamoru× Hasegawa, Sarjono× Hasegawa, Masayuki× Nishikawa, Kiyoshi× Sokolska, I.× Ryba-Romanowski, W. |
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| 著者別表示 |
西館, 数芽
× 西館, 数芽
× 馬場, 守
× 西川, 清
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| 提供者所属 | ||||||||||||
| 内容記述タイプ | Other | |||||||||||
| 内容記述 | 金沢大学大学院自然科学研究科計算科学 | |||||||||||
| 提供者所属 | ||||||||||||
| 内容記述タイプ | Other | |||||||||||
| 内容記述 | 金沢大学理学部 | |||||||||||
| 書誌情報 |
Physical Review B - Condensed Matter and Materials Physics 巻 68, 号 22, p. 224307, 発行日 2003-12-01 |
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| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 1098-0121 | |||||||||||
| DOI | ||||||||||||
| 関連タイプ | isIdenticalTo | |||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | https://doi.org/10.1103/physrevb.68.224307 | |||||||||||
| 出版者 | ||||||||||||
| 出版者 | American Physical Society | |||||||||||
| 抄録 | ||||||||||||
| 内容記述タイプ | Abstract | |||||||||||
| 内容記述 | We have performed first-principles electronic structure calculations for the S2 and S2- molecules in the vacuum and found that the calculated equilibrium bond lengths and vibrational spectroscopic constants are in good agreement with the experiments as well as the previous calculations. Based on this conformation we extended these calculations to the substitutional S2- molecule in the alkali halides, such as NaCl, NaBr, NaI, KCI, KBr, KI, RbCl, RbBr, and RbI. It is found from these calculations that the S2- center aligned to [110] direction is generally favorable over those with the [100] and [111] orientations, in agreement with the experiments. We also found that the vibrational frequencies of the S2- anion in the alkali halides shift to higher energies with decreasing lattice parameters. These results suggest that the change in the bond length of the S2- anion in the matrices depends on the species of halogen atom, while the frequencies are influenced by the species of alkali atom. | |||||||||||
| 著者版フラグ | ||||||||||||
| 出版タイプ | VoR | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||
