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Chain structure and electronic states of liquid Rb-Se mixtures by ab initio molecular-dynamics simulations
https://hiroshima.repo.nii.ac.jp/records/2008280
https://hiroshima.repo.nii.ac.jp/records/20082807695ce23-097c-4c03-95ec-7fce5b4a1788
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PhysRevB_74_104202.pdf (160.9 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 | Chain structure and electronic states of liquid Rb-Se mixtures by ab initio molecular-dynamics simulations | |||||||||
| 言語 | en | |||||||||
| 作成者 |
Shimojo, Fuyuki
× Shimojo, Fuyuki
× Hoshino, Kozo
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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) 2006 American Physical Society. | |||||||||
| 内容記述 | ||||||||||
| 内容記述 | The effects of excess electronic charges transferred from alkali metals to Se atoms on the chain structure in liquid RbxSe1-x for x≤0.5 are investigated by means of ab initio molecular-dynamics simulations. It is found that the interaction between Se chains is enhanced by the transferred electrons, and that the average length of Se chains becomes shorter with increasing alkali-metal concentration. The shortening of Se chains is responsible for an increase of electronic states at the Fermi level, which explains the observed increase of the electrical conductivity on the addition of alkali metals. At the equiatomic concentration, there are almost no electronic states at the Fermi level due to the formation of Se2 2- dimers. The alkali-metal-concentration dependence of the bonding properties between Se atoms is discussed in comparison with liquid alkali-metal tellurides based on a population analysis. | |||||||||
| 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.74.104202 | |||||||||
| 関連情報 | ||||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | http://dx.doi.org/10.1103/PhysRevB.74.104202 | |||||||||
| 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 74, 号 10, 発行日 2006-09-18 |
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| 旧ID | 18645 | |||||||||
