Ab-initio studies of physical properties of chloroperovskite compounds.

Abstract

In this work, we examined the hydrostatic pressure-dependent structural and elastic properties of the chloroperovskites GaXCl3 (X: Be, Ca) Crystalizes in the cubic structure and belongs to the space group Pm¯ 3m (221). Density functional theory (DFT)-based calculations were carried out using the plane wave pseudopotential (PP-PW) approach, which is included in the CASTEP code. Furthermore, for the exchange-correlation (XC) potential term, we used the generalized gradient approximation (GGA) suggested by Perdew-Burke-Ernzerhof (GGA-PBEsol). We computed structural properties, including bulk modulus, lattice parameters, and its derivative, and discovered that they were reasonably consistent with the information at hand. We examined the material’s mechanical stability, ductile/fragile behavior, and anisotropy using the computed elastic constants. Using the Voigt, Reuss, and Hill approximations, we investigated the elastic properties of the materials under study, such as the isotropic elasticity modules :bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, elastic wave velocity, and Debye temperature.