Vacancy in Si: Successful description within the local-density approximation

Abstract

We have performed large-scale total-energy electronic-structure calculations within the local-density approximation for the negatively charged vacancy in Si. The obtained Jahn-Teller distortion, the electronic structures, and the hyperfine coupling tensors are in good agreement with the experimental data available, indicating the validity of the one-electron theory, contrary to the prevailing picture based on model calculations.