Inter-defect interactions, oxygen-vacancy distribution, and oxidation in acceptor-doped ABO3 perovskites (opens in new tab)

The effects of inter-defect interaction on the defect thermodynamics, local structure, and oxidation of acceptor-doped wide-gap ABO3 perovskites are explored using the developed statistical theory and Monte Carlo simulations. The results demonstrate that under realistic energy parameters the interaction between oxygen vacancies and impurities generally has a greater impact on the studied properties than inter-vacancy correlations. The influence of inter-vacancy interaction significantly depen...