From: David Vanderbilt <dhv@physics.rutgers.edu> Date: Fri, 21 Apr 2000 15:22:38 GMT (23kb)
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, two-column style with 3 postscript figures embedded. Uses
REVTEX and epsf macros. Also available at
this http URL
Subj-class: Materials Science
A first-principles-derived approach is developed to study finite-temperature properties of PbZr{1-x}Ti{x}O3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent agreement with experimental data and direct first-principles results. A low-temperature monoclinic phase is confirmed to exist, and is demonstrated to act as a bridge between the well-known tetragonal and rhombohedral phases delimiting the MPB. A successful explanation for the large piezoelectricity found in PZT ceramics is also provided.