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
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Electrochemical Photolysis of Water at a Semiconductor Electrode
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Strong metal-support interactions. Group 8 noble metals supported on titanium dioxide
Tauster, S. J., Fung, S. C., & Garten, R. L. (1978) · Journal of the American Chemical Society · doi:10.1021/ja00469a029 · Cited by 3,188
THE PRINCIPLES DETERMINING THE STRUCTURE OF COMPLEX IONIC CRYSTALS
Pauling, L. (1929) · Journal of the American Chemical Society · doi:10.1021/ja01379a006 · Cited by 2,025
Analysis of separable potentials
Gonze, X., Stumpf, R., & Scheffler, M. (1991) · Physical Review B · doi:10.1103/physrevb.44.8503 · Cited by 605
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
Kapilashrami, M., Zhang, Y., Liu, Y.-S., Hagfeldt, A., & Guo, J. (2014) · Chemical Reviews · doi:10.1021/cr5000893 · Cited by 508
Effects of dopant states on photoactivity in carbon-doped TiO2
Wang, H., & Lewis, J. P. (2005) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/17/21/l01 · Cited by 161
Shi, X., Zhang, Y., Liu, X., Jin, H., Lv, H., He, S., Hao, H., & Li, C. (2019) · Catalysts · doi:10.3390/catal9050426 · Cited by 23
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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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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