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

• DOI: 10.4314/jasem.v22i1.8
• Publication Date: 2018-02-09T05:05:50Z
• Authors: B.E. Iyorzor; M.I. Babalola; E.E. Aigbekaen
• Keywords: Pseudopotential; Shear modulus; Poisson's ratio; Lattice constant

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