Self-Consistent Method for Point Defects in Semiconductors: Application to the Vacancy in Silicon
- 25 September 1978
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 41 (13) , 895-899
- https://doi.org/10.1103/physrevlett.41.895
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.Keywords
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