Multipole Theory of the Polarization of Solids by Point Defects. IV. Electronic and Spatial Structure of Single Electronic and Hole Centers and Their Pairs in LiF, KCl Crystals

Abstract

AbstractA method proposed previously for calculating the electronic and spatial structure of neutral and charged point defects in ionic crystals with self‐consistent incorporation of the polarization effects into the eigenvalue spectrum is applied to the calculation of characteristics of concrete single electronic (F2, F, F) and hole (H, Vk, V2) centers and their pairs ({F, Vk}, {F, H}) in LiF, KCl crystals. The necessity of self‐consistent evaluation of polarization, as well as the dependence of calculation results on approximations used in simulating uncompensated charge density in defective region are discussed. Approximations based on point and non‐point polarizable charges (simulators) are compared. The electronic structure of defects is calculated on the basis of the INDO semiempirical method.