First-Principles Investigation of Pressure-Induced Structural Phase Transition and Properties of CsPbF₃ Polymorphs.

ABSTRACT: This study presents a first-principles investigation into the high-pressure studies of cesium lead fluoride (CsPbF₃) polymorph using the Vienna ab initio simulation package (VASP). The CsPbF₃ with Pm3̅m symmetry undergoes a pressure-induced structural transition, resulting in two distinct phases: R3̅c and Pnma. The structural stability, electronic structure, and optical properties of the three polymorphs of CsPbF₃ (Pm3̅m, R3̅c and Pnma) are investigated using the plane wave pseudopotential method within the framework of density functional theory (DFT). The elastic constants and moduli of these polymorphs were computed and the result confirms that all are mechanically stable. Electronic ba

SUBMITTER: Mahalaxmi P 

PROVIDER: S-EPMC11904671 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature