Hybrid density-functional theory and the insulating gap of UO2

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...

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Bibliographic Details
Published inPhysical review letters Vol. 89; no. 26; p. 266402
Main Authors Kudin, Konstantin N, Scuseria, Gustavo E, Martin, Richard L
Format Journal Article
LanguageEnglish
Published United States 23.12.2002
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Summary: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.
ISSN:0031-9007
DOI:10.1103/PhysRevLett.89.266402