Tight-Binding Calculations of Complex Defects in Semiconductors: Comparison with AB Initio Results
Keyword(s):
The Self
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ABSTRACTComplex 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.
2006 ◽
Vol 125
(21)
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pp. 214706
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2010 ◽
Vol 6
(4)
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pp. 1240-1255
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