Emergent Ferroelectricity in Otherwise Nonferroelectric Oxides by Oxygen Vacancy Design at Heterointerfaces.

Introducing point defects in complex metal oxides is a very effective route to engineer crystal symmetry and therefore control physical properties. However, the inversion symmetry breaking, which is vital for many tantalizing properties, such as ferroelectricity and chiral spin structure, is usually hard to be induced in the bulk crystal by point defects. By designing the oxygen vacancy formation energy profile and migration path across the oxide heterostructure, our first-principles density functional theory (DFT) calculations demonstrate that the point defects can effectively break the inversion symmetry and hence create novel ferroelectricity in superlattices consisting of otherwise nonferroelectric materials SrTiO