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Chain Structure and Electronic States of Liquid Rb-Se Mixtures by ab initio Molecular-Dynamics Simulations
http://hdl.handle.net/2298/33342
http://hdl.handle.net/2298/33342f02a3247-0d46-4938-96e7-13617dfa7c2e
名前 / ファイル | ライセンス | アクション |
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PhysRevB_74_104202.pdf (150.9 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2015-10-26 | |||||
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 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ | journal article | |||||
著者 |
下條, 冬樹
× 下條, 冬樹× 星野, 公三 |
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別言語の著者 |
下條, 冬樹
× 下條, 冬樹× 星野, 公三 |
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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 Rb_xSe_<1−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 Se^<2−>_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. | |||||
書誌情報 |
Physical Review B - Condensed Matter and Materials Physics 巻 74, 号 10, p. 104202-1-104202-6, 発行年 2006-09-18 |
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ISSN | ||||||
収録物識別子 | 10980121 | |||||
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収録物識別子 | AA11187113 | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
関連識別子 | 10.1103/PhysRevB.74.104202 | |||||
権利 | ||||||
権利情報 | ©2006 American Physical Society. | |||||
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内容記述 | application/pdf | |||||
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150901 bytes | ||||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
日本十進分類法 | ||||||
主題 | 420 | |||||
出版者 | ||||||
出版者 | American Physical Society | |||||
資源タイプ | ||||||
内容記述 | 論文(Article) | |||||
資源タイプ・ローカル | ||||||
雑誌掲載論文 | ||||||
資源タイプ・NII | ||||||
Journal Article | ||||||
資源タイプ・DCMI | ||||||
text | ||||||
資源タイプ・ローカル表示コード | ||||||
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URL | ||||||
内容記述 | http://journals.aps.org/prb/abstract/10.1103/PhysRevB.74.104202 | |||||
コメント | ||||||
【著者所属】下條冬樹:熊本大学大学院自然科学研究科(理学系)物理科学 / 星野公三:広島大学 |