Solution of the mean-field Hubbard model of graphene rectangulenes

TL;DR

This paper provides a comprehensive analytical solution to the mean-field Hubbard model for graphene rectangulenes, covering various magnetic states and enabling detailed predictions of their electronic properties.

Contribution

It introduces explicit expressions for Coulomb interactions and solutions for magnetic states in graphene rectangulenes of arbitrary size, bridging theoretical modeling with experimental applications.

Findings

Explicit solutions for magnetic states in rectangulenes.

Calculations of eigen-energies, occupations, and spin densities.

Reformulation of the Hamiltonian for property modeling.

Abstract

We present a complete analytical solution of the mean-field Hubbard model of undoped and doped graphene rectangulenes. These are non-chiral ribbons of arbitrary length and width, whose dimensions range from simple short acene molecules all the way up to the bulk limit. We rewrite the Hubbard model in the basis of bulk and edge non-interacting eigen-states, and provide explicit expressions for the Coulomb matrix elements. We present a general mean-field decoupling of the Hamiltonian, and discuss in detail the paramagnetic, ferromagnetic and antiferromagnetic mean-field solutions. We calculate the eigen-energies, occupations, spin densities and addition energies of rectangulenes with lengths and widths ranging from a nanometer to several hundreds of them. We rewrite the exact mean-field tight-binding Hamiltonian back in the site-occupation basis, that can be used to model electronic, thermo-electric, transport and optical properties of experimental-size graphene flakes.