The electronic structure of the heavy fermion metal $LiV_2O_4$

Abstract

The electronic structure of the first reported heavy fermion compound without f-electrons LiV_2O_4 was studied by an ab-initio calculation method. In the result of the trigonal splitting and d-d Coulomb interaction one electron of the $d^{1.5}$ configuration of V ion is localized and the rest partially fills a relatively broad conduction band. The effective Anderson impurity model was solved by 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 $T_{coh}\equiv {T_K}^2/D$ (D is the typical bandwidth), comparable to the experimental result.