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 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.

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

References in corpus (12)

• Selfconsistent order-N density-functional calculations for very large systems
• Linear-scaling ab-initio calculations for large and complex systems
• Electron transport through a metal-molecule-metal junction
• The Anderson Model out of Equilibrium: Non-Crossing-Approximation Approach to Transport through a Quantum Dot
• Kondo effect in quantum dots coupled to ferromagnetic leads
• Nonequilibrium spintronic transport through an artificial Kondo impurity: Conductance, magnetoresistance and shot noise
• Kondo resonances and anomalous gate dependence of electronic conduction in single-molecule transistors
• $\eta$-pairing as a mechanism of superconductivity in models of strongly correlated electrons
• Physics of cuprates with the two-band Hubbard model - The validity of the one-band Hubbard model
• Correlated hopping of electrons: Effect on the Brinkman-Rice transition and the stability of metallic ferromagnetism
• Ab Initio Calculation of Crystalline Electric Fields and Kondo Temperatures in Ce-Compounds
• Correlated hopping in the Falicov-Kimball model: A large-dimensions study

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• Quantum phase diagram of the half filled Hubbard model with bond-charge interaction
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• Strong Correlations in Actinide Redox Reactions
• Fabrication of multilayer edge molecular electronics and spintronics devices
• Hubbard Model with Inter-Site Kinetic Correlations
• Description of molecular nanomagnets by the multi-orbital Hubbard model with correlated hopping
• Effect of correlated hopping on thermoelectric properties: Exact solutions for the Falicov-Kimball model
• Charge and heat transport through quantum dots with local and correlated-hopping interactions
• Influence of assisted hopping interaction on the linear conductance of quantum dot
• Resonant enhancement of thermoelectric properties by correlated hopping for the Falicov-Kimball model on Bethe lattice
• Influence of Correlated Hybridization on the Conductance of Molecular Transistors
• Anderson-Mott transition in a disordered Hubbard model with correlated hopping
• Nonlocal correlations in the optical conductivity spectra
• Thermoelectric properties of Mott insulator with correlated hopping at microdoping