First-principles investigation of 180° domain walls in BaT

J. Padilla, W. Zhong, David Vanderbilt

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157 Scopus citations


We present a first-principles study of 180° ferroelectric domain walls in tetragonal barium titanate. The theory is based on an effective Hamiltonian that has previously been determined from first-principles ultrasoft-pseudopotential calculations. Statistical properties are investigated using Monte Carlo simulations. We compute the domain-wall energy, free energy, and thickness, analyze the behavior of the ferroelectric order parameter in the interior of the domain wall, and study its spatial fluctuations. An abrupt reversal of the polarization is found, unlike the gradual rotation typical of the ferromagnetic case.

Original languageEnglish (US)
Pages (from-to)R5969-R5973
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number10
StatePublished - 1996

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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