Properties of Pb(Zr_{1-x}Ti_x)O_3 (PZT) for compositions x near the morphotropic phase boundary and under an electric field are simulated using an ab-initio based approach. Applying an electric field of [111] orientation to tetragonal PZT (e.g., x=0.50) leads to the expected sequence of tetragonal, A-type monoclinic, and rhombohedral structures. However, the application of a field of orientation [001] to rhombohedral PZT (e.g., x=0.47) does not simply reverse this sequence. Instead, the system follows a complicated path involving also triclinic and C-type monoclinic structures. These latter phases are found to exhibit huge shear piezoelectric coefficients.
@article{arxiv.cond-mat/0104335,
title = {Electric-field induced polarization paths in PZT alloys},
author = {L. Bellaiche and A. Garcia and David Vanderbilt},
journal= {arXiv preprint arXiv:cond-mat/0104335},
year = {2009}
}
Comments
4 pages, with 2 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/lb_pztf/index.html