Orbital state and magnetic properties of LiV2O4

I. A. Nekrasov, Z. V. Pchelkina, G. Keller, Th Pruschke, K. Held, A. Krimmel, D. Vollhardt, V. I. Anisimov

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37 Citations (Scopus)

Abstract

LiV2O4 is one of the most puzzling compounds among transition metal oxides because of its heavy-fermionlike behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV2O4 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 a1g and egπ 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 a1g orbital, while the egπ orbitals form relatively broad bands with 1/8 filling. The theoretical high-temperature paramagnetic susceptibility χ(T) follows a Curie-Weiss law with an effective paramagnetic moment peff=1.65 in agreement with the experimental results.

Original languageEnglish
Article number085111
Pages (from-to)851111-8511111
Number of pages7660001
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number8
Publication statusPublished - Feb 2003
Externally publishedYes

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