Coulomb blockade and Kondo effect in the electronic structure of Hubbard molecules connected to metallic leads: a finite-temperature exact-diagonalization study

TL;DR

This study uses exact diagonalization to analyze Coulomb blockade and Kondo effects in Hubbard molecules connected to metallic leads at finite temperature, revealing how system parameters influence electronic regimes.

Contribution

It introduces a finite-temperature exact-diagonalization approach with lead clusters to accurately study correlated electron effects in molecular junctions.

Findings

Kondo resonances can be captured within the method.

System tuning allows transition between Coulomb blockade and Kondo regimes.

The approach accurately describes low-energy scattering and Fermi-liquid behavior.

Abstract

The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated by a small cluster, so that the problem is reduced to that of a finite-size system comprising the molecule and clusters on both sides. The Hamiltonian parameters of the lead clusters are chosen such that their embedding potentials coincide with those of the semi-infinite leads on Matsubara frequencies. Exact diagonalization is used to evaluate the effect of Coulomb correlations on the electronic properties of the molecule at finite temperature. Depending on key Hamiltonian parameters, such as Coulomb repulsion, one-electron hopping within the molecule, and hybridization between molecule and leads, the molecular self-energy is shown to exhibit Fermi-liquid behavior or deviations associated with finite low-energy scattering rates. The method is shown to be sufficiently accurate to describe the formation of Kondo resonances inside the correlation-induced pseudogaps, except in the limit of extremely low temperatures. These results demonstrate how the system can be tuned between the Coulomb blockade and Kondo regimes.