The investigation the structural, electronic, elastic, thermodynamics, and vibrational properties some of binary (CdS, CdSe, CdTe, CdF2, AlBi, BBi) compounds by Ab initio method

In this work, the structural, electronic, elastic, thermodynamics, and vibrational properties of some binary (CdS, CdSe, CdTe, CdF2, AlBi, and BBi) compounds are calculated by using ab initio calculations within norm-conserving pseudopotentials and density functional theory. For these compounds, the lattice parameters, band structures, elastic constants, Debye temperatures, melting temperatures, sound velocities, Zener anisotropy factors, Poisson ratios, Young and Shear moduli, phonon dispersion curves, and density of state are calculated. The obtained results are compared with the available experimental and theoretical data. Furthermore the pressure-dependence of band gaps, elastic and thermodynamic properties are also investigated. It is found that the method used presented the properties of these compounds quite well.