Chin. Phys. Lett.  2022, Vol. 39 Issue (4): 046101    DOI: 10.1088/0256-307X/39/4/046101
Defects in Statically Unstable Solids: The Case for Cubic Perovskite $\alpha$-CsPbI$_3$
Xiaowei Wu1†, Chen Ming1†, Jing Shi2†, Han Wang3, Damien West4, Shengbai Zhang4, and Yi-Yang Sun1*
1State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201899, China
2Department of Physics, Jiangxi Normal University, Nanchang 330022, China
3Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
4Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA
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Xiaowei Wu, Chen Ming, Jing Shi et al  2022 Chin. Phys. Lett. 39 046101
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Abstract 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 $\alpha$-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.
Received: 24 December 2021      Express Letter Published: 10 March 2022
PACS:  61.72.-y (Defects and impurities in crystals; microstructure) (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))  
  61.72.Bb (Theories and models of crystal defects)  
  74.62.Dh (Effects of crystal defects, doping and substitution)  
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Xiaowei Wu
Chen Ming
Jing Shi
Han Wang
Damien West
Shengbai Zhang
and Yi-Yang Sun
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