${\mathrm{LiV}}_2{\mathrm{O}}_4$ is one of the most puzzling compounds among transition metal oxides because of its heavy-fermion-like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of ${\mathrm{LiV}}_2{\mathrm{O}}_4$ obtained from a combination of density functional theory within the local density approximation and dynamical mean-field theory (DMFT). The DMFT equations are solved by quantum Monte Carlo simulations. The trigonal crystal field splits the V $3d$ orbitals such that the $a_{1g}$ and $e_g^{\pi }$ orbitals cross the Fermi level, with the former being slightly lower in energy and narrower in bandwidth. In this situation, the $d-d$ Coulomb interaction leads to an almost localization of one electron per V ion in the $a_{1g}$ orbital, while the $e_g^{\pi }$ orbitals form relatively broad bands with 1/8 filling. The theoretical high-temperature paramagnetic susceptibility $\chi \mathrm{}\left(T\right)\mathrm{}$ follows a Curie-Weiss law with an effective paramagnetic moment $p_{\mathrm{eff}}=1.65\mathrm{}$ in agreement with the experimental results.

• Received 30 August 2002

DOI:https://doi.org/10.1103/PhysRevB.67.085111