1988 | OriginalPaper | Buchkapitel
Total Energy Calculations for Intrinsic Defects in Amorphous SiO2
verfasst von : J. Robertson
Erschienen in: The Physics and Technology of Amorphous SiO2
Verlag: Springer US
Enthalten in: Professional Book Archive
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The semi-empirical methods MINDO/3 and MOPN are used to calculate the total energies of various intrinsic defect configurations. We find that the positively charged trivalent silicon site gains about 1 eV by overcoordination and that the effective correlation energy of the trivalent silicon defect is positive. The creation energy of valence alternation pairs and like-atom bonds is also calculated.