The DOI matches its Crossref record; 18 of the 18 references it cites were found in a registry or an index.
Hybrid Density-Functional Theory and the Insulating Gap ofUO2
Abstract
We report the first calculations carried out with a periodic boundary condition code capable of examining hybrid density-functional theory (DFT) for f-element solids. We apply it to the electronic structure of the traditional Mott insulator UO2, and find that it correctly yields an antiferromagnetic insulator as opposed to the ferromagnetic metal predicted by the local spin density and generalized gradient approximations. The gap, density of states, and optimum lattice constant are all in good agreement with experiment. We stress that this results from the functional and the variational principle alone. We compare our results with the more traditional approximations.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
A new mixing of Hartree–Fock and local density-functional theories
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Rationale for mixing exact exchange with density functional approximations
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Self-citationKüchle, W., Dolg, M., Stoll, H., & Preuss, H. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466847 · Cited by 1,715
On the prediction of band gaps from hybrid functional theory
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Effect of Fock exchange on the electronic structure and magnetic coupling in NiO
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Self-citationEffect of exchange and correlation on bulk properties of MgO, NiO, and CoO
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Cited by
Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional
Hay, P. J., Martin, R. L., Uddin, J., & Scuseria, G. E. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2206184 · Cited by 274
Self-citationElectronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
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Metadata
- Authors
- Kudin, K. N., Scuseria, G. E., & Martin, R. L.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2002-12-09
- Volume
- 89
- Issue
- 26
- Pages
- 266402-266402
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1996150889
- Cited by
- 342
- References
- 18
- FWCI
- 10.52
- Type
- journal article
- Language
- en
- Open access
- closed
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