Site symmetry approach in the supercell model of crystals with point defects
Pēdējās izmaiņas veiktas:
Prof. Robert A. Evarestov (Department of Chemistry of St.Petersburg State University)
A novel approach for the defective crystal calculations on the supercell model isdiscussed. It is based on the group-theoretical analysis for the site symmetry ofthe splitted Wyckoff positions in the perfect crystal supercell. The suggestedmethod could be applied to a wide class of defects in crystalline solids. Twoconcrete applications of site symmetry approach are considered in thepresentation:
- carbon impurity in wurtzite structured ZnO crystal;
- oxygen vacancy in fluorite structured CeO2 crystal.