Electronic Structure and Heavy Fermion Behavior in LiV_2O_4

Abstract

First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV${}_2$O${}_4$ have been performed using the full potential linearized augmented planewave method. The calculations show that the electronic structure near the Fermi energy consists of a manifold of 12 bands derived from V $t_{2g}$ states, weakly hybridized with O p states. While the total width of this active manifold is approximately 2 eV, it may be roughly decomposed into two groups: high velocity bands and flatter bands, although these mix in density functional calculations. The flat bands, which are the more atomic-like lead to a high density of states and magnetic instability of local moment character. The value of the on-site exchange energy is sensitive to the exact exchange correlation parameterization used in the calculations, but is much larger than the interaction between neighboring spins, reflecting the weak coupling of the magnetic system with the high velocity bands. A scenario for the observed heavy fermion behavior is discussed in which conduction electrons in the dispersive bands are weakly scattered by local moments associated with strongly correlated electrons in the heavy bands.This is analogous to that in conventional Kondo type heavy fermions, but is unusual in that both the local moments and conduction electrons come from the same d-manifold.

6 Revtex pages, Postscript figs embedded. Revision: figure 4 replaced with a better version, showing the band character explicitely

References in corpus (4)

• The electronic structure of the heavy fermion metal $Li{V}_2{O}_4$
• Electronic structure and magnetic interactions in LiV2O4
• Electronic structure of spinel-type LiV_2O_4
• Heavy-Fermions in a Transition-Metal Compound: $Li{V}_2{O}_4$

Cited by in corpus (17)

• Strong electronic correlations from Hund's coupling
• Orbital and magnetic transitions in geometrically-frustrated vanadium spinels -- Monte Carlo study of an effective spin-orbital-lattice coupled model --
• Band Jahn-Teller Instability and Formation of Valence Bond Solid in a Mixed-Valent Spinel Oxide LiRh2O4
• On the origin of heavy quasiparticles in LiV_2O_4
• LiV${}_2$O${}_4$: frustration induced heavy fermion metal
• Fully spin-polarized nodal chain state in half metal LiV${}_2$O${}_4$
• Heavy Fermion Behaviors in LiV_{2}O_{4}
• Heavy-Fermions in LiV2O4: Kondo-Compensation vs. Spin-Liquid Behavior?
• Effective Hamiltonian of Three-orbital Hubbard Model on Pyrochlore Lattice: Application to LiV_2O_4
• Dynamic spin susceptibility of paramagnetic spinel LiV2O4
• LiV2O4: Hund-Assisted Orbital-Selective Mottness
• Staggered magnetism in LiV${}_2$O${}_4$ at low temperatures probed by the muon Knight shift
• Ab initio study on heavy-fermion behavior in LiV${}_2$O${}_4$: Role of Hund's coupling and stability
• Cluster approach study of intersite electron correlations in pyrochlore and checkerboard lattices
• On the complexity of spinels: Magnetic, electronic, and polar ground states
• Exploring the Electronic Nature of Spinel Oxides: A Review of Their Electron Interactions and Prospects
• LiV2O4: evidence for two-stage screening