Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O 3 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 meas...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
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Wiley
2022
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| Online Access: | https://hdl.handle.net/1721.1/139847 |
| _version_ | 1826205475909140480 |
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| author | Chi, Yen‐Ting Van Vliet, Krystyn J Youssef, Mostafa Yildiz, Bilge |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Chi, Yen‐Ting Van Vliet, Krystyn J Youssef, Mostafa Yildiz, Bilge |
| author_sort | Chi, Yen‐Ting |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T13:14:04Z |
| format | Article |
| id | mit-1721.1/139847 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T13:14:04Z |
| publishDate | 2022 |
| publisher | Wiley |
| record_format | dspace |
| spelling | mit-1721.1/1398472024-03-22T20:17:59Z Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O 3 Perovskites Chi, Yen‐Ting Van Vliet, Krystyn J Youssef, Mostafa Yildiz, Bilge Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Department of Nuclear Science and Engineering 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. 2022-02-04T15:45:48Z 2022-02-04T15:45:48Z 2021-12-10 2021-11-05 2022-02-04T15:30:11Z Article http://purl.org/eprint/type/JournalArticle 2198-3844 https://hdl.handle.net/1721.1/139847 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. en 10.1002/advs.202104476 Advanced Science Creative Commons Attribution 4.0 International license https://creativecommons.org/licenses/by/4.0/ application/pdf Wiley Wiley |
| spellingShingle | Chi, Yen‐Ting Van Vliet, Krystyn J Youssef, Mostafa Yildiz, Bilge Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O 3 Perovskites |
| title | Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O 3 Perovskites |
| title_full | Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O 3 Perovskites |
| title_fullStr | Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O 3 Perovskites |
| title_full_unstemmed | Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O 3 Perovskites |
| title_short | Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O 3 Perovskites |
| title_sort | complex oxides under simulated electric field determinants of defect polarization in ab o 3 perovskites |
| url | https://hdl.handle.net/1721.1/139847 |
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