期刊
PHYSICAL REVIEW LETTERS
卷 84, 期 23, 页码 5427-5430出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.84.5427
关键词
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A first-principles-derived approach is developed to study finite-temperature properties of Pb(Zr1-xTix)O-3 (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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