Considerable non-local electronic correlations in strongly doped Na${}_x$CoO${}_2$

Abstract

The puzzling electronic correlation effects in the sodium cobaltate system are studied by means of the combination of density functional theory and the rotationally invariant slave boson (RISB) method in a cellular-cluster approach. Realistic non-local correlations are hence described in the short-range regime for finite Coulomb interactions on the underlying frustrated triangular lattice. A local Hubbard U is sufficient to model the gross in-plane magnetic behavior with doping x, namely antiferromagnetic correlations at intermediate doping and the onset of ferromagnetic order above x>3/4 with a mixed phase for 0.62<x<3/4. Important insight is thereby provided by the occupations of local cluster multiplets retrieved from the RISB framework. The extended modeling of the x$\ge$2/3 doping regime with an additional inter-site Coulomb repulsion V on an experimentally verified effective kagomé lattice allows to account for relevant charge-ordering physics. Therewith a fluctuating charge-density-wave state with small quasiparticle weight and a maximum in-plane magnetic susceptibility may be identified at x$\sim$3/4, just where the magnetic ordering sets in.

16 pages, 23 figures

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• From basic properties to the Mott design of correlated delafossites
• Strong correlations enhanced by charge-ordering in highly doped cobaltates
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• First-Principle Wannier function analysis of the electronic structure of PdTe: Weaker magnetism and superconductivity
• Origin of the electron disproportionation in the metallic sodium cobaltates
• Theory of carrier concentration-dependent electronic behavior in layered cobaltates
• Ab-initio studying of spin states of sodium cobaltate Na${}_{2/3}$CoO${}_2$