Structural Phase Transitions in SrTiO3 from Deep Potential Molecular Dynamics

  title={Structural Phase Transitions in SrTiO3 from Deep Potential Molecular Dynamics},
  author={Ri He and Hongyu Wu and Linfeng Zhang and Xiaoxu Wang and Fangjia Fu and Shih-Hao Liu and Zhicheng Zhong},
Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic phase to a lowtemperature tetragonal phase. Classical molecular dynamics (MD) simulation is an efficient technique to reveal atomistic features of phase transition, but its application is often limited by the accuracy of empirical interatomic potentials. Here… 

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