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ID 18645
本文ファイル
著者
Shimojo, Fuyuki
抄録(英)
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.
掲載誌名
Physical Review B - Condensed Matter and Materials Physics
74巻
10号
出版年月日
2006-09-18
出版者
American Physical Society
ISSN
1098-0121
NCID
出版者DOI
言語
英語
NII資源タイプ
学術雑誌論文
広大資料タイプ
学術雑誌論文
DCMIタイプ
text
フォーマット
application/pdf
著者版フラグ
publisher
権利情報
Copyright (c) 2006 American Physical Society.
関連情報URL
部局名
総合科学研究科