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Electric-field induced polarization paths in PZT alloys

L. Bellaiche·A. Garcia·David Vanderbilt
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Abstract

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.

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L. Bellaiche, A. Garcia, David Vanderbilt. 2001-04-18. Electric-field induced polarization paths in PZT alloys. https://doi.org/10.1103/physrevb.64.060103

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