A semiempirical local approach to the problem of eleclmn mmlation at localized defect stales in malids is presented. 'me approach modifies any quantumchemistry rheme bj adding a erlain mmction to the R x k matrix, thus permitting one (0 obtain sellconsistently cumlalion m m t i o n s to all ground-state parameters of fhe defecl. lbe theory has been applied to the large-unitcell models of the dangling-band defects SkV0 and SI:(VH,)-. n e mulls of the calculations are useful far investigation of negative-U properties. Physics 55) (Berlin: Springer) 1990) (Riga: Lalvian Universily) Abslrads, p 161 N o m h Chemimy 48) (Berlin: Springer) At)SlraCLF. p 26

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