First-principles theory of polarization and electric fields in ferroelectrics

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Abstract

Three recently introduced approaches to the theoretical treatment of ferroelectrics and related materials in finite electric fields will be reviewed. First, the use of effective-Hamiltonian treatments that have been fitted to first-principles calculations for describing applied electric fields and even field-induced structural phase transitions at finite temperatures will be discussed. Second, a recently developed approach in which a systematic expansion of the free energy is truncated at a low order in the applied electric field, allowing for a mapping of the energy landscape as a function of polarization and of electric-field induced effects, will be reviewed. Third, a fundamental development of a direct method for treating insulators in finite electric fields within density-functional methods will be described. For each of these approaches, an example application is given.

Original languageEnglish (US)
Pages (from-to)9-14
Number of pages6
JournalFerroelectrics
Volume301
DOIs
StatePublished - Jan 1 2004

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Keywords

  • Electric field
  • Ferroelectrics
  • Polarization

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