Journal
PHYSICAL REVIEW B
Volume 64, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.64.060103
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Properties of Pb(Zr1-xTix)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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