First-principles study on migration mechanism in SrTiO3
作者： Teruyasu Mizoguchi , Nobuaki Takahashi , Hak-Sung Lee
DOI: 10.1063/1.3560464
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摘要: The atomistic behavior of migration in SrTiO3 was investigated by first-principles nudged elastic band calculations. Calculated energies for Sr and oxygen are consistent with experimental values. In contrast, the calculated energy Ti a simple Ti-vacancy mechanism is far larger than value. examining different Ti-migration mechanisms, found to decrease become comparable Sr-migration introducing vacancy. This Sr-vacancy-mediated migration, which experimentally proposed Gomann et al. [Phys. Chem. Phys. 6, 3639 (2004)], confirmed theoretically present
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