Theoretical study of elastic and thermodynamic properties of chalcopyrite CdGeAs2

Abstract The structural, elastic and thermodynamic properties of chalcopyrite CdGeAs 2 were investigated using the pseudopotential plane wave within the local density approximation. The calculated lattice parameters agree well with experimental and previous theoretical works. Based on the elastic constants and their related parameters, the crystal mechanical stability has been discussed. Moreover the pressure and temperature dependences of the lattice parameters, bulk modulus, Debye temperature, Gruneisen parameter, entropy, volume thermal expansion coefficient and specific heat capacities were predicted using the quasi-harmonic Debye model.