Study of dynamic and thermodynamic properties of zinc-blend and wurtzite cadmium sulfide (CdS) using density functional theory

Abstract

Abstract The dynamic and thermodynamic properties of wurtzite (wz) and zinc-blend (zb) CdS are investigated within the density functional theory using different approximation methods such as LDA, PBE, and DFT+U. Hellmann–Feynman approach is implemented for the relaxation of atomic position for both phases. To guarantee the accuracy of calculation, the convergence test of total energy with respect to energy cutoff and k-point sampling is performed. The dynamic properties such as phonon dispersion, phonon density of state, frequency along with high symmetry points, static and dynamic polarizability, and dielectric constants are calculated. The obtained values are compared with previous theoretical results. DFT + U approximation gives a good result that is consistent with the available theory. Moreover, the vibrational energy, vibrational free energy, entropy, electron chemical potential, and constant-volume specific heat are obtained within LDA, PBE, and DFT + U approximations.