Finite-Temperature Properties ofPb(Zr1−xTix)O3Alloys from First Principles

2000/04/21 by L. Bellaïche, L. Bellaiche, A. Garcia +2 · 7 citations
Engineering · Materials Science · Physics and Astronomy · #Acoustic Wave Resonator Technologies #Ferroelectric and Piezoelectric Materials #Microwave Dielectric Ceramics Synthesis #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.84.5427

4 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#lb_heff

arxiv created 2000/04/21 · openalex publication_date 2000/06/05 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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.

Citations

• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Self-Consistent Equations Including Exchange and Correlation Effects

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