Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field
Abstract
We demonstrate a thermodynamic formulation to quantify defect formation energetics in an insulator under high electric field. As a model system, we analyzed neutral oxygen vacancies (color centers) in alkaline-earth-metal binary oxides using density functional theory, Berry phase calculations, and maximally localized Wannier functions. Work of polarization lowers the field dependent electric Gibbs energy of formation of this defect. This is attributed mainly to the ease of polarizing the two electrons trapped in the vacant site, and secondarily to the defect induced reduction in bond stiffness and softening of phonon modes. In conclusion, the formulation and analysis have implications for understanding the behavior of insulating oxides in electronic, magnetic, catalytic, and electrocaloric devices under high electric field.
- Authors:
-
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering; The American Univ. in Cairo, New Cairo (Egypt)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering and Dept. of Biological Engineering
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering and Dept. of Nuclear Science and Engineering
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1544370
- Alternate Identifier(s):
- OSTI ID: 1393703
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 119; Journal Issue: 12; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Youssef, Mostafa, Van Vliet, Krystyn J., and Yildiz, Bilge. Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field. United States: N. p., 2017.
Web. doi:10.1103/PhysRevLett.119.126002.
Youssef, Mostafa, Van Vliet, Krystyn J., & Yildiz, Bilge. Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field. United States. https://doi.org/10.1103/PhysRevLett.119.126002
Youssef, Mostafa, Van Vliet, Krystyn J., and Yildiz, Bilge. Thu .
"Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field". United States. https://doi.org/10.1103/PhysRevLett.119.126002. https://www.osti.gov/servlets/purl/1544370.
@article{osti_1544370,
title = {Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field},
author = {Youssef, Mostafa and Van Vliet, Krystyn J. and Yildiz, Bilge},
abstractNote = {We demonstrate a thermodynamic formulation to quantify defect formation energetics in an insulator under high electric field. As a model system, we analyzed neutral oxygen vacancies (color centers) in alkaline-earth-metal binary oxides using density functional theory, Berry phase calculations, and maximally localized Wannier functions. Work of polarization lowers the field dependent electric Gibbs energy of formation of this defect. This is attributed mainly to the ease of polarizing the two electrons trapped in the vacant site, and secondarily to the defect induced reduction in bond stiffness and softening of phonon modes. In conclusion, the formulation and analysis have implications for understanding the behavior of insulating oxides in electronic, magnetic, catalytic, and electrocaloric devices under high electric field.},
doi = {10.1103/PhysRevLett.119.126002},
journal = {Physical Review Letters},
number = 12,
volume = 119,
place = {United States},
year = {Thu Sep 21 00:00:00 EDT 2017},
month = {Thu Sep 21 00:00:00 EDT 2017}
}
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Figures / Tables:
FIG. 1: (a) Relative electric Gibbs free energy of formation and (b) relative formation energy of $V^x_o$ as a function of electric field in the studied oxides.
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