Pressure Effects on Anisotropic Properties of Zn-Based Fluoroperovskite Compounds AZnF3 (A = Li, K, Rb): Ab Initio Investigation

This study investigates the electronic, mechanical, and anisotropic properties of AZnF₃ perovskite compounds, where A is either Li, K, or Rb, using the full potential linearized augmented plane wave (FP-LAPW) method. The computed ground state structural parameters show strong agreement with existing data. The elastic constants under pressure confirm the mechanical stability of these materials according to the Born stability criteria. Among the compounds, RbZnF₃ exhibits the most ductile behavior, while LiZnF₃ demonstrates the highest shear stiffness and resistance to deformation. The study finds that increasing pressure enhances the ductility of these fluoroperovskites. Furthermore, the analysis highlights the pressure dependence of the elastic moduli and the overall anisotropic characteristics of the compounds.