Session L33: Focus Session: Dielectric, Ferroelectric, and Piezoelectric Oxides: Lattice Dynamics, Polarons, and Structure
2:30 PM–5:30 PM, Tuesday, March 22, 2011
Room: C143/149
Sponsoring Units:
DMP DCOMP
Chair: Matt Dawber, Stony Brook University
Abstract ID: BAPS.2011.MAR.L33.9
Abstract: L33.00009 : First principles prediction of a morphotropic phase boundary in the Bi(Zn$_{1/2}$Ti$_{1/2}$)O$_3$-(Bi$_{1/2}$Sr$_{1/2}$)(Zn$_{1/2}$Nb$_{1/2}$)O$_3$ alloy
4:30 PM–4:42 PM
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Abstract 
Authors:
Valentino R. Cooper
(Oak Ridge National Laboratory)
Asegun S. Henry
(Georgia Institute of Technology)
Shigeyuki Takagi
(University of Tennessee)
David J. Singh
(Oak Ridge National Laboratory)
We present a density functional theory study on alloys of the tetragonally distorted Bi(Zn$_{1/2}$Ti$_{1/2}$)O$_3$ (BZT) and the rhombohedrally oriented (Bi$_{1/2}$Sr$_{1/2})($Zn$_{1/2} $Nb$_{1/2})$O$_3$ (BSZN). We find that compositions with $\ge$ 50\% BZT are tetragonally distorted with the polarization pointing mainly along the [001] direction. Conversely, for low concentrations of BZT the polarization is rhombohedrally oriented. Based on these results we propose a phase diagram with a possible monoclinc phase between 25\% and 50\% BZT where this material may have a useful piezoelectric response.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.L33.9