Berlin 2015 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 16: Bio- and Molecular magnetism
MA 16.6: Vortrag
Dienstag, 17. März 2015, 11:00–11:15, EB 202
Electron correlation in organometallics: insights from density functional theory and exact diagonalization — Sumanta Bhandary1, Tim Wehling2, Olle Eriksson1, and •Biplab Sanyal1 — 1Department of Physics and Astronomy, Uppsala University, Sweden — 2Institute for Theoretical Physics, University of Bremen, Otto-Hahn-Allee 1, 28359 Bremen, Germany and Bremen Center for Computational Materials Science, University of Bremen, Am Falturm 1, 28359, Bremen, Germany
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional organometallic molecules is a challenging problem. Here, we have used density functional theory and an exact diagonalization method in a many body approach to study the ground state electronic configuration of an iron porphyrin (FeP) molecule. Our study reveals that dynamical correlation effects are important, and FeP is a potential candidate for realizing a spin crossover due to a subtle balance of crystal field effects, on-site Coulomb repulsion and hybridization between the Fe d-orbitals and ligand N p-states. Moreover, the mechanism of switching between two close lying electronic configurations of Fe-d orbitals is revealed. We discuss the generality of the suggested approach and the possibility to properly describe the electronic structure and related low energy physics of the whole class of correlated metal centered organometallic molecules.