Investigation of structural and elastic properties of monoclinic Ba$_2$P$_7$X (X $=$ Cl, Br, I) Zintl Salts compounds

Abstract

Structural and elastic properties of Ba$_{2}$P$_{7}$X (X=Cl, Br, I) (Barium Phosphide Halides) Zintl compounds have been investigated using the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT) within the generalized gradient approximation (GGA-PBESOL). The calculated lattice constants and internal parameters are in a good agreement with the experimental results reported in literature. In this paper, we present an investigation of the relative changes of the structural parameters and elastic constants as function of hydrostatic pressure. Isotropic elastic moduli and their related properties for single-crystal and polycrystalline phase, including the namely bulk modulus, shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's indicator of brittle/ductile behavior, elastic wave velocities and Debye temperature have been estimated from $C_{ij}$ using Voigt, Russ and Hill approximations. Two different methods have been used to study the elastic anisotropy of these compounds.