First-principles study on migration mechanism in SrTiO3
First-principles study on migration mechanism in SrTiO3
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DOI：
10.1063/1.3560464
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发表时间：
2011-03
影响因子：
4
通讯作者：
T. Mizoguchi;N. Takahashi;Hak-Sung Lee
中科院分区：
文献类型：
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作者：
T. Mizoguchi;N. Takahashi;Hak-Sung Lee
采用第一性原理轻推弹性带方法研究了SrTiO 3中原子迁移行为。Sr和氧的迁移能计算值与实验值一致。相比之下，计算的能量为Ti与一个简单的Ti空位机制是远远大于实验值。在研究不同的Ti迁移机制，Ti迁移能量被发现减少，并成为可比的Sr迁移能量通过引入Sr空位。该Sr空位介导的Ti迁移与Gomann等人[Phys.Chem.Chem.Phys.6，3639（2004）]在实验上提出的机理一致，通过本计算在理论上得到确认。
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 Gomann et al. [Phys. Chem. Chem. Phys. 6, 3639 (2004)], is confirmed theoretically by the present calculations.