<i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS)

Abstract

An ab initio plane-wave Pseudopotential calculations using the density functional theory (DFT) implementing the generalised gradient approximation (GGA) to study the structural, elastic constants, phonon dispersion curves, density of state and thermal properties of BeS. Also we calculated the shear modulus, Young’s modulus, Poisson’s ratio, and the Zener’s anisotropic factors. The calculated properties are agreement with previous experimental and theoretical results. The quasi-harmonic approximation is applied to determine the thermal properties, and these properties are in good agreement with available literatures. The major results of the properties determined were discussed.

Keywords: Poisson’s ratio, Plane-Wave Pseudopotential, Quasi-Harmonic Approximation, Lattice Parameter