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Abstract

We review results of our recent large-scale computer
simulations of radiation-induced point defects, excitons and
polarons in ABO(3) perovskite crystals, focusing mostly on
KNbO3 and KTaO3 as representative examples. We have calculated
the atomic and electronic structure of defects, their optical
absorption, defect-induced electron density redistribution, and
activation energies for defect migration. The majority of our
results were obtained using the quantum-chemical method of the
intermediate neglect of differential overlap (INDO) based on
the Hartree-Fock formalism, as well as the shell model (SM).
The main findings are compared with. those obtained by means of
A initio density functional theory (FP-LMTO) first-principles
calculations. (C) 2002 Published by Elsevier Science B.V.