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Published on: January 26, 2014
Finite-temperature properties of Pb(Zr1-xTi(x))O3 alloys from first principles
Bellaiche1, Garcia, Vanderbilt
1Physics Department, University of Arkansas, Fayetteville, Arkansas 72701, USA.
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.
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