First-principles study of lattice instabilities in BaxSr1-xTio3

Ph Ghosez, D. Desquesnes, X. Gonze, K. M. Rabe

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

34 Citations (Scopus)

Abstract

Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related pure compounds yields results equivalent to those obtained within the virtual crystal approximation, providing frequencies which are a good approximation to those computed for a (111) ordered supercell. Using the same averaging technique we report the evolution of the ferroelectric arid antiferrodistortive instabilities with composition.

Original languageEnglish
Title of host publicationFundamental Physics of Ferroelectrics 2000
Subtitle of host publicationAspen Center for Physics Winter Workshop
EditorsRonald E. Cohen, Richard A. Mewaldt
PublisherAmerican Institute of Physics Inc.
Pages102-110
Number of pages9
ISBN (Electronic)1563969599
DOIs
Publication statusPublished - 12 Sep 2000
Externally publishedYes
EventAspen Center for Physics Winter Workshop on Fundamental Physics of Ferroelectrics 2000 - Aspen, United States
Duration: 13 Feb 200020 Feb 2000

Publication series

NameAIP Conference Proceedings
Volume535
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceAspen Center for Physics Winter Workshop on Fundamental Physics of Ferroelectrics 2000
Country/TerritoryUnited States
CityAspen
Period13/02/0020/02/00

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