First principles prediction of a morphotropic phase boundary in the Bi (Zn1/2 Ti1/2) O3 - (Bi1/2 Sr1/2) (Zn1/2 Nb1/2) O3 alloy

Valentino R. Cooper, Asegun S. Henry, Shigeyuki Takagi, David J. Singh

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5 Citations (Scopus)

Abstract

The magnitude and direction of polarization within alloys of the tetragonally distorted Bi (Zn1/2 Ti1/2) O3 (BZT) and the rhombohedrally oriented (Bi1/2 Sr1/2) (Zn1/2 Nb1/2) O3 are explored using density functional theory. For compositions with 50% of BZT, we find that the polarization is mainly in 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 monoclinic phase that appears when the BZT concentration is roughly 50%. At this concentration, the material may have a useful piezoelectric response.

Original languageEnglish
Article number122903
JournalApplied Physics Letters
Volume98
Issue number12
DOIs
Publication statusPublished - 2011 Mar 21
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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