Ab initio pressure-dependent vibrational and dielectric properties of chalcopyrite CuAlS2

Abstract

We have performed an ab initio study of pressure-dependent lattice dynamical properties of chalcopyrite semiconductor $\mathrm{Cu}\mathrm{Al}{\mathrm{S}}_{2}$. The calculations have been carried out within the local density functional approximation using norm-conserving pseudopotentials and a plane-wave basis. Born effective charge tensors, dielectric permitivity tensors, the phonon frequencies at the Brillouin zone center, and their Gr\"uneisen parameters are calculated using density functional perturbation theory. We compare the Gr\"uneisen parameters of the calculated quantities with those of zinc-blende type materials and found similar trends.