Ab initio vibrational and dielectric properties of the chalcopyrite CuInSe2 -: art. no. 165201

We have performed a first-principles study of structural, dynamical, and dielectric properties of the chalcopyrite semiconductor CuInSe2. 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 some of the infrared, Raman, and neutron measurements.