DFT insights into Mechanical and Anisotropic Properties of AZnF3 (A = Li, K, and Rb) Systems under Pressure

Abstract

The study predicts the electronic, mechanical and anisotropic properties of AZnF3 perovskite compounds, where A represents Li, K, and Rb. Ground state functions are computed using the full potential linearized augmented plane wave (FP-LAPW) method. A close agreement is observed when comparing the calculated ground state structural parameters with available results. The elastic constants induced by pressure reveal the mechanical stability of the studied materials, satisfying the Born stability criteria. Regarding Young’s modulus, shear modulus, and Poisson’s ratio, RbZnF3 stands out as the compound exhibiting ductile behavior. LiZnF3 displays the highest shear stiffness and possesses the greatest resistance to deformation when compared to the other fluoroperovskites investigated in this study. With increasing pressure, these fluoroperovskites become more and more ductile at higher pressure. The discussion delves into the elastic moduli's dependence on pressure, emphasizing the overall anisotropic nature of the studied compounds.