Electronic State of Na_xCoO_2 Based on the Two Dimensional Triangular Lattice d-p Model

TL;DR

This study models the electronic states of Na_xCoO_2 using a 11-band d-p model on a 2D triangular lattice, revealing how Na order and Coulomb interactions influence magnetic phases and electronic properties.

Contribution

It introduces a detailed 11-band d-p model incorporating Na order effects and Coulomb interactions to analyze magnetic phases in Na_xCoO_2.

Findings

Na order enhances Fermi surface nesting and antiferromagnetism.

Identification of three AFM types: metallic, semimetallic, and insulating.

Coulomb interactions and Na order determine magnetic and electronic phases.

Abstract

The electronic state in a CoO_2 plane of the layered cobalt oxides Na_{x}CoO_2 is investigated by using the 11 band d-p model on a two-dimensional triangular lattice, where the tight-binding parameters are determined so as to fit the LDA band structure. Effects of the Coulomb interaction at a Co site: the intra- and inter-orbital direct terms U and U', the exchange coupling J and the pair-transfer J', are treated within the Hartree-Fock approximation. We also consider the effect of the Na order at x=0.5, where Na ions form one dimensional chains, by taking into account of an effective one-dimensional potential Delta epsilon_{d} on the CoO_2 plane. It is found that the Na order enhances the Fermi surface nesting resulting in the antiferromagnetism (AFM) which is suppressed due to the frustration effect in the case without the Na order. When U and Delta epsilon_{d} are varied, we observe three types of the AFM: (1) the metallic AFM with large density of states N_F at the Fermi level for small values of U and Delta epsilon_{d}, (2) the semimetallic AFM with tiny N_F for large U with small Delta epsilon_{d} and (3) the insulating AFM with a finite energy gap for large values of U and Delta epsilon_{d}.