title: Correlated hybridization in transition-metal complexes.
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 orbitals and ligand 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.
authors.affiliation: Department of Physics, University of California, Davis, 95616, USA.
authors.forename: A
authors.initials: A
authors.lastname: Hübsch
authors.forename: J C
authors.initials: JC
authors.lastname: Lin
authors.forename: J
authors.initials: J
authors.lastname: Pan
authors.forename: D L
authors.initials: DL
authors.lastname: Cox