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A first-principles-derived approach is developed to study finite-temperature properties of Pb(Zr1-xTix)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.

physical review letters

Finite-Temperature Properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>Pb</mml:mi><mml:mo>(</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>Zr</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi mathvariant="italic">x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mi>Ti</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="italic">x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mo>)</mml:mo><mml:mrow><mml:…

Finite-Temperature Properties ofPb(Zr1−xTix)