First-principles study for surface tension and depolarizing effect on ferroelectric properties of BaTiO3 nanowires

The spontaneous polarization in ferroelectric (FE) nanowires (NWs) can be considerably enhanced due to the nanosize confinement by the first-principles calculations. The spontaneous polarization in a fully-relaxed BaTiO3 NW with 2.0 nm in diameter is 1.18 times higher than that of bulk counterpart. The ferroelectric properties of the wire are found to generally depend on its dimensions through effects of the surface tension and near-surface depolarizing effect. The surface tension seems to be crucial for the giant enhancement of spontaneous polarization.