Multisite versus multiorbital Coulomb correlations studied within finite-temperature exact diagonalization dynamical mean-field theory

TL;DR

This study uses finite-temperature exact diagonalization within cellular dynamical mean field theory to analyze how short-range Coulomb correlations affect the Mott transition in single-band Hubbard models on square and triangular lattices, revealing weak orbital polarization and simultaneous gap opening.

Contribution

It demonstrates that all cluster molecular orbitals participate in the Mott transition with no orbital-selective transitions, highlighting the role of cluster orbitals in the transition process.

Findings

Charge transfer between orbitals is small near the transition.

The insulating gap opens simultaneously across the Fermi surface.

Orbital polarization remains weak despite sizable level splitting.

Abstract

The influence of short-range Coulomb correlations on the Mott transition in the single-band Hubbard model at half-filling is studied within cellular dynamical mean field theory for square and triangular lattices. Finite-temperature exact diagonalization is used to investigate correlations within two-, three-, and four-site clusters. Transforming the non-local self-energy from a site basis to a molecular orbital basis, we focus on the inter-orbital charge transfer between these cluster molecular orbitals in the vicinity of the Mott transition. In all cases studied, the charge transfer is found to be small, indicating weak Coulomb induced orbital polarization despite sizable level splitting between orbitals. These results demonstrate that all cluster molecular orbitals take part in the Mott transition and that the insulating gap opens simultaneously across the entire Fermi surface. Thus, at half-filling we do not find orbital-selective Mott transitions, nor a combination of band filling and Mott transition in different orbitals. Nevertheless, the approach towards the transition differs greatly between cluster orbitals, giving rise to a pronounced momentum variation along the Fermi surface, in agreement with previous works. The near absence of Coulomb induced orbital polarization in these clusters differs qualitatively from single-site multi-orbital studies of several transition metal oxides, where the Mott phase exhibits nearly complete orbital polarization as a result of a correlation driven enhancement of the crystal field splitting. The strong single-particle coupling among cluster orbitals in the single-band case is identified as the source of this difference.