We have performed an ab initio study of pressure-dependent lattice dynamical properties of chalcopyrite semiconductor CuAlS 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 Grüneisen parameters are calculated using density functional perturbation theory. We compare the Grüneisen parameters of the calculated quantities with those of zinc-blende type materials and found similar trends.
We report the results of a first principles study of volume-dependent elastic and lattice dynamical properties of chalcopyrite semiconductor CuGaSe 2 . 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 Grüneisen parameters are calculated by using density functional perturbation theory while the elastic constants are calculated in metric-tensor formulation. We compared the Grüneisen parameters of the calculated quantities to those of ZnSe which is the isoelectronic analog of CuGaSe 2 and other zinc-blende-type materials and found similar trends.
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