Complex oxides under simulated electric field: Determinants of defect polarization in ABO₃ perovskites

Polarization of ionic and electronic defects in response to high electric fields plays an essential role in determining properties of materials in applications such as memristive devices. However, isolating the polarization response of individual defects has been challenging for both models and measurements. Here we quantify the nonlinear dielectric response of neutral oxygen vacancies, comprised of strongly localized electrons at an oxygen vacancy site, in perovskite oxides of the form ABO₃. Our approach implements a computationally efficient local Hubbard U correction in density functional theory simulations. These calculations indicate that the electric dipole moment of this defect is correlated positively with the lattice volume, which we varied by elastic strain and by A-site cation species. In addition, the dipole of the neutral oxygen vacancy under electric field increased with increasing reducibility of the B-site cation. The predicted relationship among point defect polarization, mechanical strain, and transition metal chemistry provides insights for properties of memristive materials and devices under high electric fields.