Session R41: Focus Session: Dielectric, Ferroelectric, and Piezoelectric Oxides IV

2:30 PM–5:30 PM, Wednesday, March 15, 2006
Baltimore Convention Center - 344

Sponsoring Unit: DMP
Chair: Maitri Warusawithana, Penn State University

Abstract ID: BAPS.2006.MAR.R41.13

Abstract: R41.00013 : Epitaxial strain effects from first principles

5:18 PM–5:30 PM

Preview Abstract

Authors:

  Claude Ederer
  Nicola Spaldin
    (Materials Department, University of California, Santa Barbara)

Epitaxial strain can substantially enhance the spontaneous polarizations and Curie temperatures of ferroelectric thin films compared to the corresponding bulk materials. In this work we use first principles calculations to calculate the effect of epitaxial strain on the spontaneous polarization of the ferroelectrics BaTiO$_3$, PbTiO$_3$, and LiNbO$_3$, and the multiferroic material BiFeO$_3$. We show that the epitaxial strain dependence of the polarization varies considerably for the different systems, and in some cases is in fact very small. We discuss possible reasons for this different behavior, and show that the effect of epitaxial strain can easily be understood in terms of the piezoelectric and elastic constants of the unstrained materials. Our results provide a computational tool for the quantitative prediction of strain behavior in ferroelectric thin films.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.R41.13