Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field
Name
PhysRevLett.119.126002.pdf
Size
1.37 MB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Yildiz, Bilge
Youssef, Mostafa Youssef Mahmoud
Van Vliet, Krystyn J
Date Issued
September 2017
Journal
Physical Review Letters
Publisher
American Physical Society
Citation
Youssef, Mostafa et al. "Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field." Physical Review Letters 119, 12 (September 2017): 126002 © 2017 American Physical Society
Version
Final published version
Abstract
We demonstrate a thermodynamic formulation to quantify defect formation energetics in an insulator under a 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. The 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. The formulation and analysis have implications for understanding the behavior of insulating oxides in electronic, magnetic, catalytic, and electrocaloric devices under a high electric field.
MIT Department
Massachusetts Institute of Technology. Department of Biological Engineering
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevLett.119.126002
