Ab initio vibrational and dielectric properties of chalcopyrite CuInS 2

We have performed a first-principles study of structural, dynamical, and dielectric properties of the chalcopyrite semiconductor CuInS₂. 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 mode oscillator strengths are calculated using density functional perturbation theory. The calculated properties agree with infrared and Raman measurements. Received 12 December 2002 / Received in final form 17 March 2003 Published online 20 June 2003 RID="a" ID="a"e-mail: resul@ibu.edu.tr