Correlated hybridization in transition metal complexes

TL;DR

This paper uses density functional theory and the Anderson impurity model to quantify correlated hybridization in transition metal complexes, revealing high values with implications for Hubbard models and molecular transistors.

Contribution

It introduces a method combining DFT and impurity models to estimate correlated hybridization in transition metal complexes, a novel approach in this context.

Findings

High values of correlated hybridization were found.

Implications include renormalization of Hubbard model parameters.

Potential applications in spin-polarizing molecular transistors.

Abstract

We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand sp-orbitals for a number of molecular complexes. We find remarkably high values which can have several physical implications including: (i) renormalization of effective single band or multiband Hubbard model parameters for the cuprates and, potentially, elemental iron, and (ii) spin polarizing molecular transistors.