Ab initio volume-dependent elastic and lattice dynamical properties of chalcopyrite CuGaSe2
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We report the results of a first principles study of volume-dependent elastic and lattice dynamical properties of chalcopyrite semiconductor CuGaSe2. The calculations have been carried out within density-functional perturbation theory framework, employing the local density functional approximation with norm-conserving pseudopotentials and a plane-wave basis set. Born effective charge tensors, dielectric permittivity tensors, the phonon frequencies at the Brillouin zone center and their Gruneisen parameters are calculated by using density functional perturbation theory while the elastic constants are calculated in metric-tensor formulation. We compared the Gruneisen parameters of the calculated quantities to those of ZnSe which is the isoelectronic analog of CuGaSe2 and other zinc-blende-type materials and found similar trends.