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Stability of the chain structure in liquid KxTe1-x (x=0.0, 0.2, and 0.5) : Ab initio molecular-dynamics simulations
https://hiroshima.repo.nii.ac.jp/records/2008194
https://hiroshima.repo.nii.ac.jp/records/2008194ebd5f8e2-cc46-4b58-8e6b-f701717289f6
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PhysRevB_63_094206.pdf (218.3 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 | Stability of the chain structure in liquid KxTe1-x (x=0.0, 0.2, and 0.5) : Ab initio molecular-dynamics simulations | |||||||||||
| 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) 2001 American Physical Society. | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述 | The stability of local chain structures formed by Te atoms in liquid KxTe1-x mixtures (x = 0.0, 0.2, and 0.5) is studied by ab initio molecular-dynamics simulations. It is confirmed by investigating the atomic and electronic structures that at x = 0.2, the chain structure of Te is stabilized by the presence of K atoms compared with the pure liquid Te, and that, at the equiatomic concentration, most of the Te atoms form the Te2 2- dimers, as expected by the Zintl rule. From the time evolution of local atomic configurations, it is found that the Zintl Te2 2- dimers interact with each other, and the bond breaking and the rearrangement of dimers occur rather frequently. | |||||||||||
| 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.63.094206 | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | http://dx.doi.org/10.1103/PhysRevB.63.094206 | |||||||||||
| 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 | |||||||||||
| 書誌情報 |
Physical Review B - Condensed Matter and Materials Physics Physical Review B - Condensed Matter and Materials Physics 巻 63, 号 9, 発行日 2001-02-12 |
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| 旧ID | 18642 | |||||||||||
