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Site symmetry approach in the supercell model of crystals with point defects
Pēdējās izmaiņas veiktas:
21.11.2016

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:

  1. carbon impurity in wurtzite structured ZnO crystal;
  2. oxygen vacancy in fluorite structured CeO2 crystal.