Comparison of Electromechanical Properties of BaTiO3 between LAPW and a Model Hamiltonian

S. Stolbov, H. Fu, R. E. Cohen, L. Bellaiche, David Vanderbilt

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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Abstract

We compare two approaches to better understand the electromechanical properties of BaTiOs under finite electric fields. In the first approach Linearized Augmented Plane Wave (LAPW) computations of total energies and polarization are performed under zero field, and appropriate for zero temperature, arid finite field behavior is modeled by considering the free energy changes E - P induced by the field. In the second approach the temperature arid electric field dependencies of polarization and strain are obtained for BaTiO3 by Monte Carlo simulations using an effective Hamiltonian with parameterization based on ultrasoft pseudopotential calculations. The LAPW calculation results in an initial strain response larger than the effective Hamiltonian simulation. The effective Hamiltonian shows a similar but smaller response at low temperatures, but also shows a field-induced intermediate disordered monoclinic phase at higher temperatures. The strain-mode coupling in the effective Hamiltonian is smaller than obtained with LAPW. The overall picture of polarization rotation induced by an applied field is found with the effective Hamiltonian. similar to the LAPW results.

Original languageEnglish (US)
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.
Pages151-158
Number of pages8
ISBN (Electronic)1563969599
DOIs
StatePublished - Sep 12 2000
EventAspen Center for Physics Winter Workshop on Fundamental Physics of Ferroelectrics 2000 - Aspen, United States
Duration: Feb 13 2000Feb 20 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
CountryUnited States
CityAspen
Period2/13/002/20/00

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Stolbov, S., Fu, H., Cohen, R. E., Bellaiche, L., & Vanderbilt, D. (2000). Comparison of Electromechanical Properties of BaTiO3 between LAPW and a Model Hamiltonian. In R. E. Cohen, & R. A. Mewaldt (Eds.), Fundamental Physics of Ferroelectrics 2000: Aspen Center for Physics Winter Workshop (pp. 151-158). (AIP Conference Proceedings; Vol. 535). American Institute of Physics Inc.. https://doi.org/10.1063/1.1324451