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Polarizing oxygen vacancies in insulating metal oxides under high electric field
- Publication Year :
- 2017
-
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. The formulation and analysis have implications for understanding the behavior of insulating oxides in electronic, magnetic, catalytic, and electrocaloric devices under high electric field.<br />This paper was accepted for publication in Physical Review Letters. A Link to the accepted abstract: https://journals.aps.org/prl/accepted/d7070Yf1Mfe1975061178757351719ba020145107
- Subjects :
- Wannier function
Condensed Matter - Materials Science
Materials science
Condensed matter physics
Phonon
Materials Science (cond-mat.mtrl-sci)
FOS: Physical sciences
General Physics and Astronomy
Insulator (electricity)
02 engineering and technology
Electron
021001 nanoscience & nanotechnology
01 natural sciences
Gibbs free energy
symbols.namesake
Geometric phase
Electric field
0103 physical sciences
symbols
Density functional theory
010306 general physics
0210 nano-technology
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....cfd80de29b4f431bc84f0e3d6dc02ec2