Recent large-scale computer simulations of radiation-induced point defects, excitons and polarons in ABO3 perovskite crystals, focusing mostly on KNbO3 and KTaO3 as representative examples, were reviewed. Calculations were made of the atomic and electronic structure of defects, their optical absorption, defect-induced electron density redistribution, and activation energies for defect migration. The majority of the results were obtained by using the quantum-chemical method of the intermediate neglect of differential overlap based on the Hartree–Fock formalism, as well as the shell model. The main findings were compared with those obtained by means of ab initio density functional theory first-principles calculations.

Calculations of Radiation-Induced Point Defects, Polarons and Excitons in Ferroelectric Perovskites. E.A.Kotomin, J.Maier, R.I.Eglitis, G.Borstel: Nuclear Instruments and Methods in Physics Research Section B, 2002, 191[1-4], 22-6