Liquid-Crystal-Like Dynamic Transition in Ferroelectric-Dielectric Heterostructures

Nanostructured ferroelectrics display exotic multidomain configurations resulting from the electrostatic and elastic boundary conditions they are subject to. While the ferroelectric domains appear frozen in experimental images, atomistic second-principles studies suggest that they may become spontaneously mobile upon heating, with the polar order melting in a liquid like fashion. Here, we run molecular dynamics simulations of model systems (PbTiO₃/SrTiO₃ heterostructures) to study the unique features of this transformation. Most notably, we find that the multidomain state loses its translational and orientational orders at different temperatures, resembling the behavior of liquid crystals and yielding an intermediate hexaticlike phase. Our simulations reveal the mechanism responsible for the melting and allow us to characterize the stochastic dynamics in the hexaticlike phase: we find evidence that it is thermally activated, with domain reorientation rates that grow from tens of gigahertzs to terahertzs in a narrow temperature window.