Tight--binding description of the quasiparticle dispersion of graphite and few--layer graphene

TL;DR

This paper provides a universal third-nearest neighbor tight-binding model for quasiparticle dispersion in stacked graphene layers, accurately matching experimental data and exploring electronic transitions from few-layer graphene to graphite.

Contribution

It introduces a new set of tight-binding parameters that account for electron-electron interactions, improving the modeling of quasiparticle dispersion in multilayer graphene and graphite.

Findings

Tight-binding parameters show 20% increase over DFT values due to electron interactions.

Model accurately predicts Fermi surface, exciton energies, and plasmon frequencies.

Describes transition from few-layer graphene to bulk graphite.

Abstract

A universal set of third--nearest neighbour tight--binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of $N$ stacked $sp^2$ graphene layers ($N=1... \infty$) with $AB$ stacking sequence. The QP bands are strongly renormalized by electron--electron interactions which results in a 20% increase of the nearest neighbour in--plane and out--of--plane TB parameters when compared to band structure from density functional theory. With the new set of TB parameters we determine the Fermi surface and evaluate exciton energies, charge carrier plasmon frequencies and the conductivities which are relevant for recent angle--resolved photoemission, optical, electron energy loss and transport measurements. A comparision of these quantitities to experiments yields an excellent agreement. Furthermore we discuss the transition from few layer graphene to graphite and a semimetal to metal transition in a TB framework.