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TT: Tiefe Temperaturen

TT 28: Correlated Electrons: General Theory

TT 28.5: Talk

Thursday, March 30, 2006, 11:00–11:15, HSZ 301

Correlated hybridization in transition metal complexes — •Arnd Hübsch¹, Jong-Chin Lin², Jianping Pan², and Daniel L. Cox² — ¹Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Str. 38, 01187 Dresden — ²Department of Physics, University of California, Davis, CA 95616, USA

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.