First-principles model hamiltonians for ferroelectric phase transitions

K. M. Rabe, U. V. Waghmare

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

A model-based approach to the first-principles study of ferroelectric phase transitions is described. Formal relationships of the various possible models to the full crystal Hamiltonian and connections to phenomenological models in the literature are examined. Specific considerations for application to the perovskite ferroelectrics BaTiO3 and PbTiO3. including the incorporation of longrange interactions, are discussed. Approaches to the computation of the nonlinear spontaneous polarization are compared and related to Berry's phase arguments and the quantum adiabatic theorem.

Original languageEnglish (US)
Pages (from-to)147-156
Number of pages10
JournalFerroelectrics
Volume136
Issue number1
DOIs
StatePublished - Nov 1 1992
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Keywords

  • ferroelectricity
  • first principles
  • linear response
  • perovskite
  • spontaneous polarization

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