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
Highlights
Ab initio calculation of the Structural, Mechanical quantities, Laref and Laref (2012) in their work, used the density functional perturbations theory with quasiharmonic approximation QHA methods
Total Energy Electronic Structure Calculation: The first-principles calculations were performed using the QUANTUM ESPRESSO code (QE) as implemented in Baroni et al (2009), which has a basis set of a pane wave Pseudopotential PWPP method with the generalized gradient approximation generalised gradient approximation (GGA) as reported in the works of Perdew et al (1996)
We obtained the equilibrium lattice parameter a, the bulk modulus B and the pressure derivative of the bulk modulus B ' by applying the PWPP scheme following the method implemented in QE, by finite strain technique
Summary
Ab initio calculation of the Structural, Mechanical quantities, Laref and Laref (2012) in their work, used the density functional perturbations theory with quasiharmonic approximation QHA methods. During the self-consistent calculation, the data set generated from the energy lattice parameter was fitted to the Birch third order Murnaghan equation of state and the equilibrium lattice constant, bulk modulus and pressure derivate of the bulk modulus were obtained. We apply the tri-axial shear strain e = (0,0, 0,δ ,δ ,δ ) to the crystal in the calculation of the elastic constants of the cubic phase.
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