このエントリーをはてなブックマークに追加
ID 18645
file
creator
Shimojo, Fuyuki
abstract
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.
journal title
Physical Review B - Condensed Matter and Materials Physics
volume
Volume 74
issue
Issue 10
date of issued
2006-09-18
publisher
American Physical Society
issn
1098-0121
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
publisher
rights
Copyright (c) 2006 American Physical Society.
relation url
department
Graduate School of Integrated Arts and Sciences



Last 12 months's access : ? times
Last 12 months's DL: ? times


This month's access: ? times
This month's DL: ? times