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ID 18643
file
creator
Shimojo, Fuyuki
Zempo, Yasunari
abstract
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.
journal title
Physical Review B - Condensed Matter and Materials Physics
volume
Volume 59
issue
Issue 5
start page
3514
end page
3520
date of issued
1999-01-01
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) 1999 American Physical Society.
relation url
department
Graduate School of Integrated Arts and Sciences