Simulation of defect processes: experiences with the self-trapped exciton

Abstract

We present a critical analysis of the applicability of cluster ab initio many-electron methods to studies of the structure and spectroscopic properties of defects in insulating crystals on the basis of comparison of the results of recent calculations with experimental data for self-trapped excitons. These are archetypal intrinsic defects and the calculation of their properties illustrates almost all the characteristic features of defect studies, including the study of the atomic and electronic structure, diffusion and spectroscopic parameters.