Defects in Statically Unstable Solids: The Case for Cubic Perovskite α-CsPbI3  

作　　者：Xiaowei Wu Chen Ming Jing Shi Han Wang Damien West Shengbai Zhang Yi-Yang Sun 吴晓维;明辰;石晶;王涵;Damien West;张绳百;孙宜阳(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)

机构地区：[1]State Key Laboratory of High Performance Ceramics and Superfine Microstructure,Shanghai Institute of Ceramics,Chinese Academy of Sciences,Shanghai 201899,China [2]Department of Physics,Jiangxi Normal University,Nanchang 330022,China [3]Chemical Sciences Division,Lawrence Berkeley National Laboratory,Berkeley,California 94720,USA [4]Department of Physics,Applied Physics,and Astronomy,Rensselaer Polytechnic Institute,Troy,New York 12180,USA

出　　处：《Chinese Physics Letters》2022年第4期28-35,共8页中国物理快报（英文版）

基　　金：supports from Shanghai International Cooperation Project(Grant No.20520760900);the Major Science and Technology Programs of Yunnan(Grant No.202002AB080001-1);supports from the Natural Science Foundation of Shanghai(Grant No.19ZR1421800);supports from the US National Science Foundation(Grant No.CBET-1510948);Part of the calculations was conducted at Stampede supercomputer resources at TACC made available by Extreme Science and Engineering Discovery Environment(XSEDE)through Allocation(Grant No.TG-DMR180114),which was supported by US National Science Foundation(Grant No.ACI-1548562)。

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 perovskiteα-Cs Pb I_(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.

关 键 词：property SOLIDS DEFECT 

分 类 号：TB34[一般工业技术—材料科学与工程] O77[理学—晶体学]