Research article accepted by Small Structures
点击次数：
发布时间：2024-06-23
发布时间：2024-06-23
文章标题：Research article accepted by Small Structures
内容：
Our work "Structural Disorder by Octahedral Tilting in Inorganic Halide Perovskites: New Insight with Bayesian Optimization" by Jingrui Li*, Fang Pan, Guo-Xu Zhang, Zenghui Liu, Hua Dong, Dawei Wang, Zhuangde Jiang, Wei Ren, Zuo-Guang Ye, Milica Todorović*, and Patrick Rinke has been accepted by Small. Struct. It focuses on the structural disorder described in terms of the octahedral tilting around three lattice axes in the inorganic halide perovskites CsPbI3 and CsPbBr3 - the small energy penalty upon the structural distortion (tilting angle deviation from the minimal-energy structure) lead to complex disorder phenomena. Owing to the Bayesian Optimization Structure Search method, the convergence of three-dimensional (2D) potential energy surfaces (PESs) is rapid (about 200 DFT calculations for the full tilting space, much faster and less biased than the previous specially designed 2D PESs). Based on our analyze, the high-temperature tetragonal and especially the cubic phases (with a+b0b0 and a0a0a0 tilting, respectively ) much be understood as dynamical averages of disordered a+b-c- structures.