title: Finite-temperature properties of Pb(Zr1-xTi(x))O3 alloys from first principles
abstract: A first-principles-derived approach is developed to study finite-temperature properties of Pb(Zr1-xTix)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.
authors.affiliation: Physics Department, University of Arkansas, Fayetteville, Arkansas 72701, USA.
authors.initials: L
authors.lastname: Bellaiche
authors.initials: A
authors.lastname: Garcia
authors.initials: D
authors.lastname: Vanderbilt