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Finite-temperature properties of PZT alloys from first principles

L. Bellaiche·A. Garcia·David Vanderbilt
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Abstract

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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L. Bellaiche, A. Garcia, David Vanderbilt. 2000-04-21. Finite-temperature properties of PZT alloys from first principles. https://doi.org/10.1103/physrevlett.84.5427

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