Toroidal ferroelectricity in PbTiO3 nanoparticles.

We report from first-principles-based atomistic simulations that ferroelectricity can be sustained in PbTiO(3) nanoparticles of only a few lattice constants in size as a result of a toroidal ordering. We find that size-induced topological transformations lead to the stabilization of a ferroelectric bubble by the alignment of vortex cores along a closed path. These transformations, which are driven by the aspect ratio of the nanostructure, change the topology of the polarization field, producing a rich variety of polar configurations. For sufficiently flat nanostructures, a multibubble state bridges the gap between 0D nanodots and 2D ultrathin films. The thermal properties of the ferroelectric bubbles indicate that this state is suitable for the development of nanometric devices.

Interface effects in ferroelectric PbTiO3 ultrathin films on a paraelectric substrate.

Interface effects on the ferroelectric behavior of PbTiO3 ultrathin films deposited on a SrTiO3 substrate are investigated using an interatomic potential approach with parameters fitted to first-principles calculations. We find that the correlation of atomic displacements across the film-substrate interface is crucial for the stabilization of the ferroelectric state in films a few unit cells thick. We show that the minimum film thickness for the appearance of a spontaneous polarized domain state is not an intrinsic property of the ferroelectric film but depends on the polarizability of the paraelectric substrate. We also observe that the substrate displays an induced polarization with an unusual oscillatory behavior.