Electronic structure of the heavy fermion metal LiV2O4

The electronic structure of the first reported heavy fermion compound without f electrons, LiV2O4, was studied by an ab initio calculation method. As a result of the trigonal splitting and d-d Coulomb interaction, one electron of the d(1.5) configuration of the V ion is localized and the rest partially fills a relatively broad conduction band. The effective Anderson impurity model was solved by the noncrossing-approximation method, leading to an estimation for the single-site Kondo energy scale T-K. Then, we show how the so-called exhaustion phenomenon of Nozieres for the Kondo lattice leads to a remarkable decrease of the heavy-fermion (or coherence) energy scale T-coh equivalent to T-K(2)/D (D is the typical bandwidth), comparable to the experimental result.