Correlated hybridization in transition metal complexes

Details Correlated hybridization in transition metal complexes Correlated hybridization in transition metal complexes

2005-09-09

arxiv.org/abs/cond-mat/0509259v4

Phys. Rev. Lett. 96, 196401 (2006)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 2 figures and 1 table included, final version as published

Scientific paper

10.1103/PhysRevLett.96.196401

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.

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