Electric-field induced polarization paths in Pb(Zr1-xTix)O-3 alloys - art.no. 060103

Properties of Pb(Zr1-xTix)O-3 (PZT) for compositions x near the morphotropi c phase boundary and under an electric field are simulated using an ab init io based approach. Applying an electric field of [111] orientation to tetra gonal 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 s imply reverse this sequence. Instead, the system follows a complicated path involving also triclinic and C-type monoclinic structures. These latter ph ases are found to exhibit huge shear piezoelectric coefficients.