Electronic structure of spinel-type LiV2O4

The band structure of the cubic spinel compound LiV2O4, which has been reported recently to show heavy Fermion behavior, has been calculated within the local-density approximation using a full-potential version of the linear augmented-plane-wave method. The results show that partially filled V 3d bands are located about 1.9 eV above the O 2p bands and the V 3d bands are split into a lower partially filled t(2g) complex and an upper unoccupied e(g) manifold. The fact that the conduction electrons originate solely from the t(2g) bands suggests that the mechanism for the mass enhancement in this system is different from that in the 4f heavy Fermion systems, where these effects are attributed to the hybridization between the localized 4f levels and itinerant s p d bands.