Emergence of ferroelectricity in antiferroelectric nanostructures

First-principles-based finite-temperature simulations are used to predict the emergence of ferroelectricity in antiferroelectric nanostructures made of PbZrO₃. The phenomenon is expected to occur in antiferroelectric nanodots, nanowires, and thin films with good surface charge compensation and can be explained by the recently proposed surface effect [1]. Our computations provide a microscopic insight into the equilibrium phases, phase competition, and electrical properties of PbZrO₃ nanostructures. The dependence of these properties on the electrical boundary conditions and nanostructure size is investigated. (paper)