Atomistic simulations were used to investigate the energetics of defect clustering and migration. The defects which were considered were In3+, Cd2+, their associated O vacancies, and small polarons which were modelled as Ce3+ ions. The overall aim was to obtain a better understanding of these defects with regard to new perturbed angular correlation spectroscopic data. The calculations were successful in that they correctly predicted both the binding energies and an O migration activation energy. Moreover, the calculations provided an atomistic explanation for some of the experimental observations.

A.K.A.Pryde, S.Vyas, R.W.Grimes, J.A.Gardner, R.Wang: Physical Review B, 1995, 52[18], 13214-22