Physics – Condensed Matter – Materials Science
Scientific paper
2001-04-18
Physics
Condensed Matter
Materials Science
4 pages, with 2 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~
Scientific paper
10.1103/PhysRevB.64.060103
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.
Bellaiche L.
Garcia Arnaldo
Vanderbilt David
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