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Atomic structure and charge transfer in liquid Rb-Te mixtures : An ab initio molecular-dynamics simulation
https://hiroshima.repo.nii.ac.jp/records/2008167
https://hiroshima.repo.nii.ac.jp/records/200816710d8dd4f-c39f-4dc4-a347-4ed065eb6aca
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PhysRevB_59_3514.pdf (306.7 KB)
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| Item type | デフォルトアイテムタイプ_（フル）(1) | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2023-03-18 | |||||||||||
| タイトル | ||||||||||||
| タイトル | Atomic structure and charge transfer in liquid Rb-Te mixtures : An ab initio molecular-dynamics simulation | |||||||||||
| 言語 | en | |||||||||||
| 作成者 |
Shimojo, Fuyuki
× Shimojo, Fuyuki
× Hoshino, Kozo
× Zempo, Yasunari
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| アクセス権 | ||||||||||||
| アクセス権 | open access | |||||||||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||||||||
| 権利情報 | ||||||||||||
| 権利情報 | Copyright (c) 1999 American Physical Society. | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述 | The structural and electronic properties of liquid RbxTe1-x mixtures (x=0.0, 0.2, and 0.5) are studied by an ab initio molecular-dynamics simulation. It is shown that the transition from metallic to semiconducting states by adding Rb atoms is successfully reproduced as an appearance of a dip at the Fermi level of the calculated electronic density of states, and that this transition is closely related to the structural change in the Te chain. For x=0.2, since the interchain interactions are suppressed by Rb+ ions, the Te chains are relatively stabilized in comparison with the pure liquid Te (x=0.0). For x=0.5, more than 50% of Te atoms form Te22- dimers, which are mixed with short Te chains and Rb+ ions. It is also shown by calculating the partial density of states that almost complete charge transfer from Rb to Te occurs in the mixtures. The spatial distribution of the transferred charge in the Te chains is obtained and its correlation to the positions of Rb+ ions is investigated. | |||||||||||
| 言語 | en | |||||||||||
| 出版者 | ||||||||||||
| 出版者 | American Physical Society | |||||||||||
| 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 | |||||||||||
| 出版タイプ | ||||||||||||
| 出版タイプ | VoR | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | 10.1103/PhysRevB.59.3514 | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | http://dx.doi.org/10.1103/PhysRevB.59.3514 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 1098-0121 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||
| 収録物識別子 | AA11187113 | |||||||||||
| 開始ページ | ||||||||||||
| 開始ページ | 3514 | |||||||||||
| 書誌情報 |
Physical Review B - Condensed Matter and Materials Physics Physical Review B - Condensed Matter and Materials Physics 巻 59, 号 5, p. 3514-3520, 発行日 1999-01-01 |
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| 旧ID | 18643 | |||||||||||
