Orbital state and magnetic properties of LiV_2 O_4

Abstract

LiV_2 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 LiV_2 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. 2The theoretical high-temperature paramagnetic susceptibility chi(T) follows a Curie-Weiss law with an effective paramagnetic moment p_{eff}=1.65 in agreement with the experimental results.

11 pages, 10 figures, 2 tables

References in corpus (7)

• Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
• Heavy-fermion and spin-liquid behavior in a Kondo lattice with magnetic frustration
• Spin fluctuations in a magnetically frustrated metal, LiV2O4
• LiV${}_2$O${}_4$: frustration induced heavy fermion metal
• Hubbard chains network on corner-sharing tetrahedra: origin of the heavy fermion state in LiV_2O_4
• Derivation of the Curie-Weiss Law in Dynamical Mean-Field Theory
• LiV2O4: evidence for two-stage screening

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