Electronic structure of spinel-type LiV_2O_4

TL;DR

This paper calculates the electronic band structure of LiV_2O_4, a spinel compound exhibiting heavy Fermion behavior, revealing the nature of its V 3d bands and their role in electron conduction.

Contribution

The study provides a detailed band structure analysis of LiV_2O_4 using the local-density approximation, highlighting the origin of conduction electrons and their implications for heavy Fermion behavior.

Findings

V 3d bands are about 1.9 eV above O 2p bands

V 3d bands split into t_{2g} and e_{g} manifolds

Conduction electrons originate from t_{2g} bands

Abstract

The band structure of the cubic spinel compound LiV_2O_4, 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 spd bands.