Origin of the large phonon band-gap in SrTiO3 and the vibrational signatures of ferroelectricity in ATiO3 perovskite: First principles lattice dynamics and inelastic neutron scattering of PbTiO3, BaTiO3 and SrTiO3

Narayani Choudhury, E. J. Walter, A. I. Kolesnikov +1

We report first principles density functional perturbation theory calculations and inelastic neutron scattering measurements of the phonon density of states, dispersion relations a…