典型文献
Defects in Statically Unstable Solids:The Case for Cubic Perovskite α-CsPbI3
文献摘要：
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-CsPbI3 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.
文献关键词：
中图分类号：
作者姓名：
Xiaowei Wu;Chen Ming;Jing Shi;Han Wang;Damien West;Shengbai Zhang;Yi-Yang Sun
作者机构：
State Key Laboratory of High Performance Ceramics and Superfine Microstructure,Shanghai Institute of Ceramics,Chinese Academy of Sciences,Shanghai 201899,China;Department of Physics,Jiangxi Normal University,Nanchang 330022,China;Chemical Sciences Division,Lawrence Berkeley National Laboratory,Berkeley,California 94720,USA;Department of Physics,Applied Physics,and Astronomy,Rensselaer Polytechnic Institute,Troy,New York 12180,USA
文献出处：
引用格式：
[1]Xiaowei Wu;Chen Ming;Jing Shi;Han Wang;Damien West;Shengbai Zhang;Yi-Yang Sun-.Defects in Statically Unstable Solids:The Case for Cubic Perovskite α-CsPbI3)[J].中国物理快报（英文版）,2022(04):39-46
A类：
Statically
B类：
Defects,Unstable,Solids,Case,Cubic,Perovskite,CsPbI3,High,temperature,phases,solids,are,often,dynamically,only,First,principles,point,defects,such,prohibited,by,their,instability,which,results,structures,containing,supercell,that,total,energy,randomly,affected,structural,distortions,far,away,from,Taking,cubic,perovskite,example,we,first,present,problem,incurred,then,propose,approach,molecular,dynamics,carry,out,ensemble,average,tackling,Within,affordable,simulation,obtain,converged,ionization,energies,unattainable,standard,allow,us,evaluate,its,tolerance,property,Our,work,paves,studying,statically,unstable
AB值：
0.660345
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