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 non-crossing-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 Nozières for the Kondo lattice leads to a remarkable decrease of the heavy-fermion (or coherence) energy scale T_coh≡T²_K/D (D is the typical bandwidth), comparable to the experimental result.