Self-consistent method for Point defects in semiconductors: Application to the vacancy in silicon

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.