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Cited by 624

The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.

Hybrid functional studies of the oxygen vacancy inTiO2

Janotti, A., Varley, J. B., Rinke, P., Umezawa, N., Kresse, G., Van de Walle, C. G.·2010·Physical Review B
DOI 10.1103/physrevb.81.085212
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Abstract

The electronic and structural properties of the oxygen vacancy $({V}_{\text{O}})$ in rutile ${\text{TiO}}_{2}$ are studied using generalized Kohn-Sham theory with the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional for exchange and correlation. The HSE approach corrects the band gap and allows for a proper description of defects with energy levels close to the conduction band. According to the HSE calculations, ${V}_{\text{O}}$ is a shallow donor for which the $+2$ charge state is lower in energy than the neutral and $+1$ charge states for all Fermi-level positions in the band gap. The formation energy of ${V}_{\text{O}}^{2+}$ is relatively low in $n$-type ${\text{TiO}}_{2}$ under O-poor conditions but it rapidly increases with the oxygen chemical potential. This is consistent with experimental observations where the electrical conductivity decreases with oxygen partial pressure.

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Research works printed but not linked: 30

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Metadata

Authors
Janotti, A., Varley, J. B., Rinke, P., Umezawa, N., Kresse, G., & Van de Walle, C. G.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
2010-02-16
Volume
81
Issue
8
ISSN
  • 1098-0121 (ISSN-L)
  • 1550-235X
DOI
10.1103/physrevb.81.085212
OpenAlex
W1967037771
Cited by
624
References
9
FWCI
17.35
Type
journal article
Language
en
Open access
closed
Licence
link.aps.org/licenses/aps-default-license (vor)

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CoChat. (2026). Citation check: Hybrid functional studies of the oxygen vacancy inTiO2. https://app.cochat.ai/papers/10.1103/physrevb.81.085212
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Janotti, A., Varley, J. B., Rinke, P., Umezawa, N., Kresse, G., & Van de Walle, C. G. (2010). Hybrid functional studies of the oxygen vacancy inTiO2. Physical Review B. https://doi.org/10.1103/physrevb.81.085212

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.