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.
Keywords
Density functional theoryAntiferromagnetismPhysicsHybrid functionalCondensed matter physicsInsulator (electricity)Mott insulatorQuantum mechanics
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Publication Info
- Year
- 2002
- Type
- article
- Volume
- 89
- Issue
- 26
- Pages
- 266402-266402
- Citations
- 339
- Access
- Closed
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Cite This
Konstantin N. Kudin,
Gustavo E. Scuseria,
Richard L. Martin
(2002).
Hybrid Density-Functional Theory and the Insulating Gap of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow><mml:mi mathvariant="normal">U</mml:mi><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>.
Physical Review Letters
, 89
(26)
, 266402-266402.
https://doi.org/10.1103/physrevlett.89.266402
Identifiers
- DOI
- 10.1103/physrevlett.89.266402