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Publication
Physical Review Letters
Paper
Self-consistent method for Point defects in semiconductors: Application to the vacancy in silicon
Abstract
We report the development of a method to calculate self-consistently the electronic structure of neutral point defects in semiconductors. The method is an adaptation of the original Koster-Slater idea. Calculations become feasible, practical, and accurate at the level of current band-structure and surface calculations when an LCAO basis set is used instead of Wannier functions. A detailed study of the isolated vacancy is Si is used to illustrate the method. © 1978 The American Physical Society.