A first-principles-derived approach is developed to study finite-temperature properties of PbZr{1-x}Ti{x}O3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent agreement with experimental data and direct first-principles results. A low-temperature monoclinic phase is confirmed to exist, and is demonstrated to act as a bridge between the well-known tetragonal and rhombohedral phases delimiting the MPB. A successful explanation for the large piezoelectricity found in PZT ceramics is also provided.
@article{arxiv.cond-mat/0004371,
title = {Finite-temperature properties of PZT alloys from first principles},
author = {L. Bellaiche and A. Garcia and David Vanderbilt},
journal= {arXiv preprint arXiv:cond-mat/0004371},
year = {2009}
}
Comments
4 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#lb_heff