Lattice dynamics of cubic SrZrO3

Using density functional perturbation theory, the optical dielectric constant, Born effective charges and phonon dispersion curves of cubic SrZrO3 have been calculated. The obtained dispersion curves show a soft phonon branch spreading from R to M points of the cubic Brillouin zone. An analysis based on the symmetry relationships indicates that the experimentally observed low-symmetry phases of SrZrO3 can be considered as results of the soft mode condensation at R and M points. (C) 2007 Elsevier Ltd. All rights reserved.