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Title: Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field

Journal Article · · Physical Review Letters
 [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
+ Show Author Affiliations

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.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1544370
Alternate ID(s):
OSTI ID: 1393703
Journal Information:
Physical Review Letters, Vol. 119, Issue 12; ISSN 0031-9007
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 33 works
Citation information provided by
Web of Science

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Cited By (5)

Electrolyte-based ionic control of functional oxides journal December 2018
Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis journal April 2019
Effect of electric field on migration of defects in oxides: Vacancies and interstitials in bulk MgO journal August 2018
Field-enhanced route to generating anti-Frenkel pairs in HfO 2 journal March 2018
Cation deficiency associated with the chemical exfoliation of lithium cobalt oxide journal March 2019

Figures / Tables (16)

FIG. 1(p. 6)figure FIG. 1
FIG. 2.(p. 7)figure FIG. 2.
FIG. 3(p. 9)figure FIG. 3
FIG. 4(p. 11)figure FIG. 4
Table S1.(p. 18)table Table S1.
Table S2.(p. 18)table Table S2.
Table S3.(p. 19)table Table S3.
Figure S1.(p. 20)figure Figure S1.
Figure S2.(p. 21)figure Figure S2.
Figure S3.(p. 25)figure Figure S3.
Table S4.(p. 26)table Table S4.
Figure S4.(p. 27)figure Figure S4.
Table S5.(p. 27)table Table S5.
Figure S5.(p. 28)figure Figure S5.
Table S6.(p. 28)table Table S6.
Figure S6.(p. 29)figure Figure S6.

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