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ID 17128
file
creator
subject
diamond
boron doping
first-principles calculation
superconductivity
XAS
NDC
Physics
abstract
Electronic structure of B-doped diamond is studied based on first-principles calculations with supercell models for substitutional and interstitial doping at 1.5.3.1 at.% B concentrations. Substitutional doping induces holes around the valence-band maximum in a rigid-band fashion. The nearest neighbor C site to B shows a large energy shift of 1s core state, which may explain reasonably experimental features in recent photoemission and x-ray absorption spectra. Doping at interstitial Td site is found to be unstable compared with that at the substitutional site.
journal title
Science and Technology of Advanced Materials
volume
Volume 7
issue
Issue SUPPL. 1
start page
67
end page
70
date of issued
2006
publisher
Elsevier
issn
1468-6996
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2006 Elsevier Ltd.
relation is version of URL
http://dx.doi.org/10.1016/j.stam.2006.02.011
department
Graduate School of Advanced Sciences of Matter