The investigation the structural, electronic, elastic thermodynamics and vibrational properties some of binary compounds by ab-initio method

In this study, the structural, electronic, elastic, thermodynamics and vibrational properties of PrX (X =N, P, As, Sb, Bi, S, Se, Te) compounds are calculated by using plane-wave pseudopotentials and density functional theory within the generalized gradient approximation. For these compounds the lattice parameters, bulk modulus, cohesive energies, band structures, elastic constants (Cij), Zener anisotropy factors, Poisson ratios, Young and Shear moduli, phonon dispersion curves and density of state are calculated. The thermodynamic properties are also investigated, using quasi-harmonic debye model. The obtained results are in good agreement with the available experimental and theoretical data.