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 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.
Kudin
Konstantin N
KN
Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
Scuseria
Gustavo E
GE
Martin
Richard L
RL