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

doi:10.1063/1.3570626

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

Materials Science and Technology Div

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

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 language	English
Article number	122903
Journal	Applied Physics Letters
Volume	98
Issue number	12
DOIs	https://doi.org/10.1063/1.3570626
State	Published - Mar 21 2011

Funding

This work was supported by the Materials Sciences and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy (V.R.C., D.J.S.), the Office of Naval Research (S.T., D.J.S.) and UNCF (A.H.). This research used resources of the National Energy Research Scientific Computing Center, supported by the Office of Science, U.S. Department of Energy under Contract No. DEAC02-05CH11231.

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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.",

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AU - Takagi, Shigeyuki

AU - Singh, David J.

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AB - 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.

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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

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