TY - GEN
T1 - Phonon density of states of model ferroelectrics
AU - Choudhury, Narayani
AU - Kolesnikov, Alexander I.
AU - Schober, Helmut
AU - Walter, Eric J.
AU - Johnson, Mark
AU - Abernathy, Douglas L.
AU - Lucas, Matthew S.
PY - 2010
Y1 - 2010
N2 - 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 PbTiO 3 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.
AB - 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 PbTiO 3 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.
UR - http://www.scopus.com/inward/record.url?scp=78650403649&partnerID=8YFLogxK
U2 - 10.1557/proc-1262-w01-02
DO - 10.1557/proc-1262-w01-02
M3 - Conference contribution
AN - SCOPUS:78650403649
SN - 9781605112398
T3 - Materials Research Society Symposium Proceedings
SP - 27
EP - 31
BT - In-Situ and Operando Probing of Energy Materials at Multiscale Down to Single Atomic Column - The Power of X-Rays, Neutrons and Electron Microscopy
PB - Materials Research Society
ER -