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- W2600666727 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." @default.
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- W2600666727 date "2006-03-14" @default.
- W2600666727 modified "2023-09-23" @default.
- W2600666727 title "Correlated hybridization in transition metal complexes" @default.
- W2600666727 hasPublicationYear "2006" @default.
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