David B. Laks, Chris G. Van De Walle, et al.
Applied Physics Letters
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.
David B. Laks, Chris G. Van De Walle, et al.
Applied Physics Letters
Sokrates T. Pantelides, Walter A. Harrison
Physical Review B
J. Bernholc, A. Antonelli, et al.
Physical Review Letters
Gianni Mula, Roberto Car, et al.
Physical Review Letters