Phys. Rev. Lett. 84, 5427–5430 (2000)Finite-Temperature Properties of Pb(Zr1-xTix)O3 Alloys from First PrinciplesReceived 4 January 2000; published in the issue dated 5 June 2000 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. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.84.5427
DOI:
10.1103/PhysRevLett.84.5427
PACS:
77.84.Dy, 77.65.Bn, 81.30.Bx
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