Theoretical investigation of electronic structure, elastic and thermodynamic properties of chalcopyrite CdSiP2

The ground state parameters of interest such as the lattice constants, band structure, bulk modulus and elastic constants are calculated for chalcopyrite CdSiP2 using density functional theory (DFT). Detailed comparisons are made with published experimental and theoretical data and show generally good agreement. Based on the results above, we also presented the thermodynamic properties of CdSiP2 using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. Finally, we have successfully obtained the variations of the relative volume V/V0, thermal expansion coefficient α, heat capacities C, Debye temperature Θ and Grüneisen parameter γ as a function of the pressure and temperature.