The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Defects onTiO2(110) surfaces
Abstract
We present self-consistent ab initio total-energy calculations on ${\mathrm{TiO}}_{2}$ (110) surfaces for which the atomic geometry has been relaxed to equilibrium. For stoichiometric supercells we find no surface states in the bulk band gap, in accord with experiment. Oxygen vacancies on the surface give rise to Ti 3d-like surface states at the edge of the bulk conduction band. The relaxations of the atoms at the surface were found to be substantial, and those induced by a vacancy were localized in its vicinity. Bulk vacancies introduce states about 0.3 eV below the edge of the bulk conduction band.
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Citations
Cites
Henrich, V. E., & Kurtz, R. L. (1981) · Physical Review B · doi:10.1103/physrevb.23.6280 · Cited by 302
Cited by
The surface science of titanium dioxide
Diebold, U. (2003) · Surface Science Reports · doi:10.1016/s0167-5729(02)00100-0 · Cited by 7,944
Electronic Structure of Defect States in Hydroxylated and Reduced RutileTiO2(110)Surfaces
Di Valentin, C., Pacchioni, G., & Selloni, A. (2006) · Physical Review Letters · doi:10.1103/physrevlett.97.166803 · Cited by 656
Wendt, S., Schaub, R., Matthiesen, J., Vestergaard, E. K., Wahlström, E., Rasmussen, M. D., Thostrup, P., Molina, L. M., Lægsgaard, E., Stensgaard, I., et al. (2005) · Surface Science · doi:10.1016/j.susc.2005.08.041 · Cited by 600
Kapilashrami, M., Zhang, Y., Liu, Y.-S., Hagfeldt, A., & Guo, J. (2014) · Chemical Reviews · doi:10.1021/cr5000893 · Cited by 508
Evidence for the Tunneling Site on Transition-Metal Oxides: TiO2(110)
Diebold, U., Anderson, J. F., Ng, K.-O., & Vanderbilt, D. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.1322 · Cited by 372
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Metadata
- Authors
- Ramamoorthy, M., King-Smith, R. D., & Vanderbilt, D.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-03-15
- Volume
- 49
- Issue
- 11
- Pages
- 7709-7715
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W140859039
- Cited by
- 180
- References
- 1
- FWCI
- 20.68
- Type
- journal article
- Language
- en
- Open access
- closed
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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
