IMF2017

We applied a first-principles atomistic shell model to investigate the influence of size and shape in the formation of different polar structures in PbTiO₃ nanoparticles. The studies were carried performing molecular dynamics simulation in freestanding nanodots of cylindrical, spherical and ellipsoidal shape. We found that the topological transformations are mainly driven by the aspect ratio diameter/thickness of the nanostructures. The observed polar configurations include one- and multiple-vortex states, and different multi-domain structures as the aspect ratio of the particles increases.