The investigation some the structural, thermodynamics, elastic and electronic properties of calcium chalcogenides by ab initio method

In this work, some the structural, thermodynamics, elastic and electronicproperties of calcium chalcogenides are calculated by using ab initiocalculations within norm-conserving pseudopotentials and density functionaltheory.For these comppounds, the lattice parameters, Debye temperature,melting temperature, elastic constants, band structures are calculated, andphonon dispersion curves are plotted. The obtained results are compared withthe available experimental data. The pressure-dependence of elastic constantsand the pressure-dependence of band gaps are also presented. The used methodpresents, quite well, these properties of calcium chalcogenides.