Ab initio statistical mechanics of the ferroelectric phase transition

U. Waghmare, K. Rabe

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An effective Hamiltonian for the ferroelectric transition in (Formula presented) is constructed from ab initio pseudopotential local-density-functional total-energy and linear-response calculations through the use of a localized, symmetrized basis set of "lattice Wannier functions." Explicit parametrization of the polar lattice Wannier functions is used for subspace projection, addressing the issues of LO-TO splitting and coupling to the complementary subspace. In contrast with ferroelectric (Formula presented) and (Formula presented), we find significant involvement of the Pb atom in the lattice instability. Monte Carlo simulations for this Hamiltonian show a first-order cubic-tetragonal transition at 660 K. The resulting temperature dependence of spontaneous polarization, c/a ratio, and unit-cell volume near the transition are in good agreement with experiment. Comparison of Monte Carlo results with mean-field theory analysis shows that both strain and fluctuations are necessary to produce the first-order character of this transition.

Original languageEnglish (US)
Pages (from-to)6161-6173
Number of pages13
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number10
StatePublished - 1997

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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