Skip to main content Accessibility help
×
Home
Hostname: page-component-65dc7cd545-wvgct Total loading time: 0.391 Render date: 2021-07-24T18:52:22.169Z Has data issue: true Feature Flags: { "shouldUseShareProductTool": true, "shouldUseHypothesis": true, "isUnsiloEnabled": true, "metricsAbstractViews": false, "figures": true, "newCiteModal": false, "newCitedByModal": true, "newEcommerce": true, "newUsageEvents": true }

Phonon density of states of model ferroelectrics

Published online by Cambridge University Press:  01 February 2011

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
Get access

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.

Type
Research Article
Copyright
Copyright © Materials Research Society 2010

Access options

Get access to the full version of this content by using one of the access options below.

References

1 Choudhury, N. Walter, E.J. Kolesnikov, A.I. and Loong, C.K. Phys. Rev. B77, 134111 (2008) and references therein.10.1103/PhysRevB.77.134111CrossRefGoogle Scholar
2 Cohen, R.E. Nature (London) 358, 136 (1992).10.1038/358136a0CrossRefGoogle Scholar
3 Vanderbilt, D. Current Opinion in Solid State and Materials Science 2, 701 (1997), and references therein.10.1016/S1359-0286(97)80013-7CrossRefGoogle Scholar
4 Uchino, K. Miyazawa, Y. and Nomura, S. Jpn. J. Appl. Phys. 21, 1671 (1982).10.1143/JJAP.21.1671CrossRefGoogle Scholar
5 Bennett, J. W. Grinberg, I. and Rappe, A. M. J. Am. Chem. Soc. 130, 17409 (2008) and references therein.CrossRefGoogle Scholar
6 Ghosez, P. Cockayne, E. Waghmare, U. V. and Rabe, K. M. Phys. Rev. B60, 836 (1999).CrossRefGoogle Scholar
7 Freire, J.D. and Katiyar, R.S. Phys. Rev. B37, 204 (1988), and references therein.Google Scholar
8 Forster, C.M. Grimsditch, M. Li, Z. and Karpov, V. G. Phys. Rev. Lett. 71, 1258 (1993).10.1103/PhysRevLett.71.1258CrossRefGoogle Scholar
9 Shirane, G. Rev. Mod. Phys. 46, 437 (1974) and references therein.10.1103/RevModPhys.46.437CrossRefGoogle Scholar
10 Sai, N. and Vanderbilt, D., Phys. Rev. B62, 13943 (2000).Google Scholar
11 Gonze, X. et al. , Comp. Mat. Sci. 25, 478 (2002); http://www.abinit.org/ 12.http://www.sourceforge.net/10.1016/S0927-0256(02)00325-7CrossRefGoogle Scholar
13 Kuroiwa, Y. Aoyagi, S, Sawada, A. Harada, J, Nishibori, E. Takata, M. Sakata, M. Phys. Rev. Lett. 87, 217601 (2001).CrossRefGoogle Scholar
14 Kokalj, A. Comp. Mater. Sci. 28, 155 (2003).CrossRefGoogle Scholar

Send article to Kindle

To send this article to your Kindle, first ensure no-reply@cambridge.org is added to your Approved Personal Document E-mail List under your Personal Document Settings on the Manage Your Content and Devices page of your Amazon account. Then enter the ‘name’ part of your Kindle email address below. Find out more about sending to your Kindle. Find out more about sending to your Kindle.

Note you can select to send to either the @free.kindle.com or @kindle.com variations. ‘@free.kindle.com’ emails are free but can only be sent to your device when it is connected to wi-fi. ‘@kindle.com’ emails can be delivered even when you are not connected to wi-fi, but note that service fees apply.

Find out more about the Kindle Personal Document Service.

Phonon density of states of model ferroelectrics
Available formats
×

Send article to Dropbox

To send this article to your Dropbox account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your <service> account. Find out more about sending content to Dropbox.

Phonon density of states of model ferroelectrics
Available formats
×

Send article to Google Drive

To send this article to your Google Drive account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your <service> account. Find out more about sending content to Google Drive.

Phonon density of states of model ferroelectrics
Available formats
×
×

Reply to: Submit a response

Please enter your response.

Your details

Please enter a valid email address.

Conflicting interests

Do you have any conflicting interests? *