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Title: 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:
 [1];  [2];  [3]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering; The American Univ. in Cairo, New Cairo (Egypt)
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering and Dept. of Biological Engineering
  3. 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 Laboratory (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. doi: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. doi: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 = {2017},
month = {9}
}

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