Chain structure and electronic states of liquid Rb-Se mixtures by ab initio molecular-dynamics simulations
Physical Review B - Condensed Matter and Materials Physics 74 巻 10 号
2006-09-18 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
Chain structure and electronic states of liquid Rb-Se mixtures by ab initio molecular-dynamics simulations
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| 作成者 |
Shimojo Fuyuki
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| 収録物名 |
Physical Review B - Condensed Matter and Materials Physics
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| 巻 | 74 |
| 号 | 10 |
| 抄録 |
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.
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| 言語 |
英語
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| 資源タイプ | 学術雑誌論文 |
| 出版者 |
American Physical Society
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| 発行日 | 2006-09-18 |
| 権利情報 |
Copyright (c) 2006 American Physical Society.
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| 出版タイプ | Version of Record（出版社版。早期公開を含む） |
| アクセス権 | オープンアクセス |
| 収録物識別子 |
[ISSN] 1098-0121
[DOI] 10.1103/PhysRevB.74.104202
[NCID] AA11187113
[DOI] http://dx.doi.org/10.1103/PhysRevB.74.104202
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