The atomistic behavior of migration in SrTiO3 was investigated by first-principles nudged elastic band calculations. Calculated migration energies for Sr and oxygen are consistent with experimental values. In contrast, the calculated energy for Ti with a simple Ti-vacancy mechanism is far larger than the experimental value. In examining different Ti-migration mechanisms, the Ti-migration energy is found to decrease and become comparable to the Sr-migration energy by introducing a Sr vacancy. This Sr-vacancy-mediated Ti migration, which is consistent with the experimentally proposed mechanism by Gömann et al. [Phys. Chem. Chem. Phys. 6, 3639 (2004)], is confirmed theoretically by the present calculations.
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Mizoguchi et al. (2011) studied this question.
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