作者
Ri He, Hongyu Wu, Linfeng Zhang, Xiaoxu Wang, Fangjia Fu, Shi Liu, Zhicheng Zhong
发表日期
2022/2/1
期刊
Physical Review B
卷号
105
期号
6
页码范围
064104
出版商
American Physical Society
简介
Strontium titanate () is regarded as an essential material for oxide electronics. One of its many remarkable features is the subtle structural phase transition, driven by the antiferrodistortive lattice mode, from a high-temperature cubic phase to a low-temperature 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, we develop an accurate deep potential (DP) model of based on a machine learning method using data from first-principles density functional theory (DFT) calculations. The DP model has DFT-level accuracy, capable of performing efficient MD simulations and accurate property predictions. Using the DP model, we investigate the temperature-driven cubic-to-tetragonal phase transition and construct the in-plane biaxial strain …
引用总数
学术搜索中的文章