First principles prediction of a morphotropic phase boundary in the Bi(Zn1/2Ti1/2)O3-(Bi1/2Sr1/2)(Zn1/2Nb1/2)O3 alloy
- ORNL
The magnitude and direction of polarization within alloys of the tetragonally distorted Bi(Zn1/2Ti1/2)O3 (BZT) and the rhombohedrally oriented Bi1/2Sr1/2Zn1/2Nb1/2O3 (BSZN) are explored using density functional theory. For compositions with 50% of BZT, we find that the polarization points 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.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1009924
- Journal Information:
- Applied Physics Letters, Vol. 98, Issue 12; ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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