From: David Vanderbilt <dhv@physics.rutgers.edu> Date: Wed, 18 Apr 2001 15:22:37 GMT (24kb)
Authors:
L. Bellaiche (Physics Department, University of Arkansas),
A. Garcia (Departmento de Fisica Aplicada II, Universidad del Pais Vasco, Bilbao),
David Vanderbilt (Department of Physics and Astronomy, Rutgers University)
Comments: 4 pages, with 2 postscript figures embedded. Uses REVTEX and epsf
macros. Also available at
this http URL
Report-no: RU-CMT-01-001
Subj-class: Materials Science
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.