Strain-Induced Ferroelectricity in Simple Rocksalt Binary Oxides

Abstract

Using first-principles density functional calculations, we show that ferroelectricity can be induced in simple alkaline-earth-metal binary oxides such as barium oxide (BaO) using appropriate epitaxial strains. Going beyond the fundamental discovery, we highlight that the functional properties (polarization, dielectric constant, and piezoelectric response) of such strained binary oxides are comparable in magnitude to those of typical ferroelectric perovskite oxides, making them of direct interest for applications. Finally, we show that magnetic binary oxides such as EuO, with the same rocksalt structure, behave similarly to the alkaline-earth-metal oxides, suggesting a route to new multiferroics combining ferroelectric and magnetic properties.