Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O 3 Perovskites
Name
Advanced Science - 2021 - Chi - Complex Oxides under Simulated Electric Field Determinants of Defect Polarization in ABO3.pdf
Description
Published version
Size
1.75 MB
Format
Adobe PDF
Checksum (MD5)
4ebccc56431ede472c295f767b778067
Author(s)
Chi, Yen‐Ting
Van Vliet, Krystyn J
Youssef, Mostafa
Yildiz, Bilge
Date Issued
December 10, 2021
Journal
Advanced Science
Publisher
Wiley
Citation
Chi, Y.-T., Van, K. J., Youssef, M., Yildiz, B., Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in ABO3 Perovskites. Adv. Sci. 2022, 9, 2104476.
Version
Final published version
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 strain and by A-site cation species. In addition, the dipole of the neutral oxygen vacancy under electric field increases with increasing reducibility of the B-site cation. The predicted relationship among point defect polarization, mechanical strain, and transition metal chemistry provides insights for the properties of memristive materials and devices under high electric fields.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
Terms of Use
Creative Commons Attribution 4.0 International license
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1002/advs.202104476
