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Phonon density of states of model ferroelectrics

Published online by Cambridge University Press:  01 February 2011

Narayani Choudhury ,
Alexander I Kolesnikov ,
Helmut Schober ,
Eric J Walter ,
Mark Johnson ,
Douglas Abernathy  and
Matthew S Lucas
Narayani Choudhury
Affiliation:
narayani@uark.edunarayani@gmail.com, University of Arkansas, Dept. of Physics, Fayetteville, Arkansas, United States
Alexander I Kolesnikov
Affiliation:
kolesnikovai@ornl.gov, Oak Ridge National Laboratory, Neutron Sciences Division, Oak Ridge, United States
Helmut Schober
Affiliation:
schober@ill.fr, Institut Laue Langevin, Grenoble, France
Eric J Walter
Affiliation:
ejwalt@wm.edu, College of William and Mary, Dept. of Physics, Williamsburg, Virginia, United States
Mark Johnson
Affiliation:
johnson@ill.fr, Institut Laue Langevin, Grenoble, France
Douglas Abernathy
Affiliation:
abernathydl@ornl.gov, Oak Ridge National Laboratory, Neutron Sciences Division, Oak Ridge, United States
Matthew S Lucas
Affiliation:
lucasml@ornl.gov, Oak Ridge National Laboratory, Neutron Sciences Division, Oak Ridge, United States
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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.

Keywords

ferroelectricitypiezoelectricneutron scattering

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