Abstract
We determine the effects of film thickness, epitaxial strain and the nature of electrodes on ferroelectric phase transitions in ultrathin films of BaTiO3 using a first-principles 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.
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Paul, J., Nishimatsu, T., Kawazoe, Y. et al. A first-principles study of phase transitions in ultrathin films of BaTiO3 . Pramana - J Phys 70, 263–270 (2008). https://doi.org/10.1007/s12043-008-0045-9
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DOI: https://doi.org/10.1007/s12043-008-0045-9