Quasicluster Electronic Structure Calculations of Point Defects in Crystals

Abstract

AbstractAn earlier proposed quasicluster embedding scheme is applied to the calculations of the ground state potential surfaces, energies, and probabilities of electronic transitions in neutral and charged point defects in KCI, SiO2, and diamond crystals. The model is closely related to the periodic supercell approach (providing similar electronic structure characteristics) and the molecular cluster one. Two modified versions of the model are proposed, which improve results of calculations of ground state properties (especially for small quasiclusters) and transition energies. Ground state potential surfaces calculated for defects in ionic and semiionic crystals are better than those obtained using supercell and molecular cluster models.