Finite-temperature properties of PZT alloys from first principles

Details Finite-temperature properties of PZT alloys from first principles Finite-temperature properties of PZT alloys from first principles

2000-04-21

arxiv.org/abs/cond-mat/0004371v1

Physics

Condensed Matter

Materials Science

4 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.phys

Scientific paper

10.1103/PhysRevLett.84.5427

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.

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