Itinerant in-plane magnetic fluctuations and many-body correlations in Na$_x$CoO$_2$

TL;DR

This paper investigates the electronic structure and magnetic fluctuations in Na$_x$CoO$_2$, revealing a doping-dependent transition from ferromagnetic to antiferromagnetic tendencies driven by band structure features and many-body effects.

Contribution

It provides a detailed tight-binding model based on ab-initio calculations and analyzes the doping-dependent magnetic fluctuations and many-body correlations in Na$_x$CoO$_2$.

Findings

Emergence of an electron pocket near the $C6$ point at high doping.

Peak in magnetic susceptibility at small momenta indicating ferromagnetic fluctuations.

Transition from ferromagnetic to antiferromagnetic fluctuations below a critical doping $x_m$.

Abstract

Based on the {\it ab-initio} band structure for Na$_x$CoO$_2$ we derive the single-electron energies and the effective tight-binding description for the $t_{2g}$ bands using projection procedure. Due to the presence of the next-nearest-neighbor hoppings a local minimum in the electronic dispersion close to the $\Gamma$ point of the first Brillouin zone forms. Correspondingly, in addition to a large Fermi surface an electron pocket close to the $\Gamma$ point emerges at high doping concentrations. The latter yields the new scattering channel resulting in a peak structure of the itinerant magnetic susceptibility at small momenta. This indicates dominant itinerant in-plane ferromagnetic fluctuations above certain critical concentration $x_m$, in agreement with neutron scattering data. Below $x_m$ the magnetic susceptibility shows a tendency towards the antiferromagnetic fluctuations. We further analyze the many-body effects on the electronic and magnetic excitations using various approximations applicable for different $U/t$ ratio.