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ID 18643
本文ファイル
著者
Shimojo, Fuyuki
Zempo, Yasunari
抄録(英)
The structural and electronic properties of liquid RbxTe1-x mixtures (x=0.0, 0.2, and 0.5) are studied by an ab initio molecular-dynamics simulation. It is shown that the transition from metallic to semiconducting states by adding Rb atoms is successfully reproduced as an appearance of a dip at the Fermi level of the calculated electronic density of states, and that this transition is closely related to the structural change in the Te chain. For x=0.2, since the interchain interactions are suppressed by Rb+ ions, the Te chains are relatively stabilized in comparison with the pure liquid Te (x=0.0). For x=0.5, more than 50% of Te atoms form Te22- dimers, which are mixed with short Te chains and Rb+ ions. It is also shown by calculating the partial density of states that almost complete charge transfer from Rb to Te occurs in the mixtures. The spatial distribution of the transferred charge in the Te chains is obtained and its correlation to the positions of Rb+ ions is investigated.
掲載誌名
Physical Review B - Condensed Matter and Materials Physics
59巻
5号
開始ページ
3514
終了ページ
3520
出版年月日
1999-01-01
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) 1999 American Physical Society.
関連情報URL
部局名
総合科学研究科