The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Choice of U for DFT+U Calculations for Titanium Oxides
Abstract
Many recent articles have suggested that density functional theory (DFT) with the generalized-gradient approximation does not provide the correct electronic structure for the oxides of titanium. The current opinion is that a Hubbard U correction improves the DFT results. There is no generally accepted method for deciding what the value of the U parameter should be, and we propose that, if one intends to study catalysis, U should be chosen to fit the reaction energy for the oxidation of Ti 2 O 3 to TiO 2 . We show that the value of U derived in this manner provides additional improvements in the description of the electronic structure.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Kapilashrami, M., Zhang, Y., Liu, Y.-S., Hagfeldt, A., & Guo, J. (2014) · Chemical Reviews · doi:10.1021/cr5000893 · Cited by 508
Metadata
- Authors
- Hu, Z., & Metiu, H.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-03-11
- Volume
- 115
- Issue
- 13
- Pages
- 5841-5845
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2315441168
- Cited by
- 325
- References
- 3
- FWCI
- 7.82
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hu, Z., & Metiu, H. (2011). Choice of U for DFT+U Calculations for Titanium Oxides. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp111350u
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