Finite-size effects in BaTiO3 nanowires

Abstract

The size dependence of the ferroelectric properties of BaTiO3 nanowires is studied from first principles. We show that the ferroelectric distortion along the wire axis disappears below a critical diameter of about 1.2nm. This disappearance is related to a global contraction of the unit cell resulting from low atomic coordinations at the wire surface. It is shown that a ferroelectric distortion can be recovered under appropriate tensile strain conditions.