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.
@article{arxiv.cond-mat/0509259,
title = {Correlated hybridization in transition metal complexes},
author = {A. Huebsch and J. C. Lin and J. Pan and D. L. Cox},
journal= {arXiv preprint arXiv:cond-mat/0509259},
year = {2009}
}
Comments
5 pages, 2 figures and 1 table included, final version as published