Modeling and LCAO Calculations of Point Defects in Crystals

Abstract

For a low defect concentration, it becomes appropriate to model a single point defect in the environment of the remaining solid. However, in the case of a solid solution, the single-defect model is not appropriate as the stoichiometry change is introduced by a regular substitution of the host-crystal atoms by those of other chemical species. In this case the periodic (supercell) point-defect model is more appropriate.