超单元
不稳定性
晶体缺陷
钙钛矿(结构)
材料科学
工作(物理)
总能量
点(几何)
统计物理学
凝聚态物理
物理
热力学
机械
结晶学
几何学
数学
化学
流离失所(心理学)
气象学
心理治疗师
雷雨
心理学
作者
Xiaowei Wu,Ming Chen,Jing Shi,H. Wang,Damien West,Shou-Cheng Zhang,Yi‐Yang Sun
标识
DOI:10.1088/0256-307x/39/4/046101
摘要
High-temperature phases of solids are often dynamically stable only. First-principles study of point defects in such solids at 0 K is prohibited by their static instability, which results in random structures of the defect-containing supercell so that the total energy of the supercell is randomly affected by structural distortions far away from the defect. Taking cubic perovskite α -CsPbI 3 as an example, we first present the problem incurred by the static instability and then propose an approach based on molecular dynamics to carry out ensemble average for tackling the problem. Within affordable simulation time, we obtain converged defect ionization energies, which are unattainable by a standard approach and allow us to evaluate its defect tolerance property. Our work paves the way for studying defects in statically unstable solids.
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