Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in ABO₃ Perovskites.

ABSTRACT: 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 the authors 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 . Their 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 they varied by elastic stra

SUBMITTER: Chi YT 

PROVIDER: S-EPMC8811848 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature