DOI: 10.1063/1.3583460. Electronic and structural properties of the oxygen vacancy in BaTiO3

Electronic and structural properties of the oxygen vacancy in BaTiO3

10.1063/1.3583460

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

The electronic and structural properties of the oxygen vacancy (VO) in cubic BaTiO3 are studied using first-principles calculations based on a hybrid Hartree–Fock density functional approach. Our calculations identify the double shallow donor behavior of VO, indicating its contribution to the n-type conductivity. In addition, a metastable configuration is found, which shows an off-symmetric atomic structure around VO in conjunction with deep localized electronic states in the band gap. Based on the identified characteristics of VO, the previous experimental and theoretical findings are explained.

Bibliography

Choi, M., Oba, F., & Tanaka, I. (2011). Electronic and structural properties of the oxygen vacancy in BaTiO3. Applied Physics Letters, 98(17).

Authors 3

Minseok Choi (first)
Fumiyasu Oba (additional)
Isao Tanaka (additional)

References 32 Referenced 75

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{'key': '2023080102540521700_c25'}
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Dates

Type	When
Created	14 years, 3 months ago (April 27, 2011, 6:55 p.m.)
Deposited	2 years ago (July 31, 2023, 10:54 p.m.)
Indexed	2 days, 14 hours ago (Aug. 23, 2025, 1:06 a.m.)
Issued	14 years, 4 months ago (April 25, 2011)
Published	14 years, 4 months ago (April 25, 2011)
Published Online	14 years, 3 months ago (April 26, 2011)
Published Print	14 years, 4 months ago (April 25, 2011)

Funders 0

None

BibTeX

@article{Choi_2011, title={Electronic and structural properties of the oxygen vacancy in BaTiO3}, volume={98}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.3583460}, DOI={10.1063/1.3583460}, number={17}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Choi, Minseok and Oba, Fumiyasu and Tanaka, Isao}, year={2011}, month=apr }

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