The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Structural and electronic properties of titanium dioxide
Abstract
Calculations have been performed using ``soft-core'' ab initio pseudopotentials constructed within the local-density approximation, and a plane-wave basis for the structural and electronic properties of titanium dioxide in the rutile structure. The ground-state structural and cohesive properties were obtained by self-consistently minimizing the total energy with respect to the structural parameters a, c, and u. Our calculated cohesive and structural properties at ambient pressure agree to within 5% and 1% of experimental values, respectively. The structural and elastic properties under pressure are also in good agreement with experiment. The interplay between ionic and covalent bonding between Ti and O is investigated through the valence-charge density and compared to experimental charge-deformation maps. The electronic band structure is found to be in good agreement with experimental results. We analyze the optical spectrum of rutile and obtain agreement with experiment away from the fundamental absorption edge. Our study suggests material properties for early-transition-metal oxides are well reproduced within the local-density approximation.
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Cites
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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
Electron-pinned defect-dipoles for high-performance colossal permittivity materials
Hu, W., Liu, Y., Withers, R. L., Frankcombe, T. J., Norén, L., Snashall, A., Kitchin, M., Smith, P., Gong, B., Chen, H., et al. (2013) · Nature Materials · doi:10.1038/nmat3691 · Cited by 1,117
Electronic structure of anatase TiO2 oxide
Sanjinés, R., Tang, H., Berger, H., Gozzo, F., Margaritondo, G., & Lévy, F. (1994) · Journal of Applied Physics · doi:10.1063/1.356190 · Cited by 767
Paramasivam, I., Jha, H., Liu, N., & Schmuki, P. (2012) · Small · doi:10.1002/smll.201200564 · Cited by 687
VO2: Peierls or Mott-Hubbard? A view from band theory
Wentzcovitch, R. M., Schulz, W. W., & Allen, P. B. (1994) · Physical Review Letters · doi:10.1103/physrevlett.72.3389 · Cited by 674
Metadata
- Authors
- Glassford, K. M., & Chelikowsky, J. R.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1992-07-15
- Volume
- 46
- Issue
- 3
- Pages
- 1284-1298
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2064766490
- Cited by
- 396
- References
- 6
- FWCI
- 7.13
- Type
- journal article
- Language
- en
- Open access
- closed
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