Ferroelectricity in Barium Titanate Quantum Dots and Wires

Properties of BaTiO3 colloidal quantum dots and wires are simulated using a first-principles-based approach. Large atomic off-center displacements (that are robust against capping matrix materials) are found to exist in very small (<5 nm) dots. We further determine the size dependences of electrical and electromechanical responses in the studied nanostructures, as well as provide microscopic understanding of these responses.