Finite-temperature properties of Pb(Zr1-xTi(x))O3 alloys from first principles

نویسندگان

  • Bellaiche
  • Garcia
  • Vanderbilt
چکیده

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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عنوان ژورنال:
  • Physical review letters

دوره 84 23  شماره 

صفحات  -

تاریخ انتشار 2000