Native and impurity point defects in perovskite and garnet crystals were studied within the frameworks of the pair-potential approximation and shell model description of lattice ions. The calculated formation energies for native defects suggested that antisite disorder was preferred to Frenkel and Schottky-like disorder in both materials. The calculated values of the distortion caused by the antisite, YAlx, in the lattice were in excellent agreement with EXAFS measurements. In the case of non-stoichiometric compounds, the calculated reaction energies indicated that excess Y2O3 or Al2O3 were most likely to be accommodated in the lattice via the formation of antisites, rather than vacancies or interstitials.

Defects in Yttrium Aluminium Perovskite and Garnet Crystals: Atomistic Study. M.M.Kuklja: Journal of Physics - Condensed Matter, 2000, 12[13], 2953-67