A first-principles study of phase transitions in ultrathin films of BaTiO3

J. Paul, T. Nishimatsu, Y. Kawazoe, U. V. Waghmare

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


We determine the effects of film thickness, epitaxial strain and the nature of electrodes on ferroelectric phase transitions in ultrathin films of Ba,TiO3 using a firstprinciples effective Hamiltonian in classical molecular dynamics simulations. We present results for polarization and dielectric properties as a function of temperature and epitaxial strain, leading to size-dependent temperature-strain phase diagram for the films sandwiched between 'perfect' electrodes. In the presence of non-vanishing depolarization fields when non-ideal electrodes are used, we show that a stable stripe-domain phase is obtained at low temperatures. The electrostatic images in the presence of electrodes and their interaction with local dipoles in the film explain these observed phenomena.

Original languageEnglish
Pages (from-to)263-270
Number of pages8
JournalPramana - Journal of Physics
Issue number2
Publication statusPublished - 2008 Feb


  • Electrodes
  • Epitaxial strain
  • Ferroelectric phase transition
  • Polarization


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