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Tight-Binding Calculations of Complex Defects in Semiconductors: Comparison with AB Initio Results

Published online by Cambridge University Press:  10 February 2011

M. Kohyama ,
N. Arai  and
S. Takeda
M. Kohyama
Affiliation:
Department of Material Physics, Osaka National Research Institute, AIST, 1–8–31, Midori-gaoka, Ikeda, Osaka 563, Japan, [email protected]
N. Arai
Affiliation:
Department of Physics, Graduate School of Science, Osaka Univeristy, 1–16 Machikane-yama, Toyonaka, Osaka 560, Japan
S. Takeda
Affiliation:
Department of Physics, Graduate School of Science, Osaka Univeristy, 1–16 Machikane-yama, Toyonaka, Osaka 560, Japan
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Abstract

Complex defects in Si and SiC such as coincidence tilt boundaries, planar defects and self-interstitial clusters were dealt with by using the transferable tight-binding method for Si and the self-consistent tight-binding method for SiC. These results have been compared with ab initio calculations of similar configurations. Essential features of the tight-binding results have been supported by the ab initio results. Especially, the agreement on stable atomic configurations is good, although there exits a tendency that energy increases are somewhat overestimated by the tight-binding methods. Serious faults have been found for the electronic structure by the tight-binding method for SiC.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 287
Copyright
Copyright © Materials Research Society 1998

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