Strain tunable ferroelectric and dielectric properties of BaZrO3

Abstract

The crucial role of epitaxial (in-plane) strain on the structural, electronic, energetic, ferroelectric, and dielectric properties of BaZrO3 (BZO) is investigated using density-functional theory calculations. We demonstrate that the BZO crystal subjected to a critical compressive (or tensile) strain exhibits non-trivial spontaneous polarization that is higher than that of well-known ferroelectrics BaTiO3, while the BZO crystal is essentially paraelectric in the absence of strain. The electronic structure and Born-effective-charge analyses elucidate that the strain-induced paraelectric-to-ferroelectric transition is driven by the orbital hybridization of d-p electrons between zirconium and oxygen. Through the strain-induced paraelectric-to-ferroelectric phase transition, the dielectric response of BZO is significantly enhanced by the in-plane strain. The tensile strain increases the in-plane dielectric constant by a factor of seven with respect to that without the strain, while the compression tends to enhance the out-of-plane dielectric response. Therefore, strain engineering makes BZO an important electromechanical material due to the diversity in ferroelectric and dielectric properties.