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Properties of Pb(Zr_{1-x}Ti_x)O_3 (PZT) for compositions x near themorphotropic phase boundary and under an electric field are simulated using anab-initio based approach. Applying an electric field of [111] orientation totetragonal PZT (e.g., x=0.50) leads to the expected sequence of tetragonal,A-type monoclinic, and rhombohedral structures. However, the application of afield of orientation [001] to rhombohedral PZT (e.g., x=0.47) does not simplyreverse this sequence. Instead, the system follows a complicated path involvingalso triclinic and C-type monoclinic structures. These latter phases are foundto exhibit huge shear piezoelectric coefficients.

physical review. b, condensed matter

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Electric-field induced polarization paths inPb(Zr1−xTi