Publication Type
Conference Paper
Journal Name
Materials Research Society Symposium Proceedings
Publication Date
Volume
1262
Conference Name
Materials Research Society Spring Meeting
Conference Location
San Francisco, California, United States of America
Conference Date
-
Abstract
First principles density functional calculations and inelastic neutron scattering measurements have
been used to study the variations of the phonon density of states of PbTiO3 and SrTiO3 as a function
of temperature. The phonon spectra of the quantum paraelectric SrTiO3 is found to be
fundamentally distinct from those of ferroelectric PbTiO3 and BaTiO3. SrTiO3 has a large 70-90
meV phonon band-gap in both the low temperature antiferrodistortive tetragonal phase and in the
high temperature cubic phase. Key bonding changes in these perovskites lead to spectacular
differences in their observed phonon density of states.
