@article{debfe9789e59491cb14103e8679ed46b,
title = "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",
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.",
author = "Cooper, {Valentino R.} and Henry, {Asegun S.} and Shigeyuki Takagi and Singh, {David J.}",
note = "Funding Information: 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.",
year = "2011",
month = mar,
day = "21",
doi = "10.1063/1.3570626",
language = "English",
volume = "98",
journal = "Applied Physics Letters",
issn = "0003-6951",
publisher = "American Institute of Physics",
number = "12",
}