Berlin 2005 – scientific programme
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MA: Magnetismus
MA 20: Poster:Schichten(1-29),Spintrsp(30-45),Ex-Bias(46-63),Spindyn(64-75),Mikromat.(76-80),Cluster(81-94),Abbv.(95-99),Obflm(100-02),SpElek.(103-09),E-Theo(110-14),Mikromag.(115-16),Spin+PÜ(117-26),Mag.Mat.(127-51),Meth.(152-55),Mol.Mag(156-59),Kondo(160-65
MA 20.157: Poster
Monday, March 7, 2005, 14:00–18:00, Poster TU C
Electronic and magnetic properties of a hexanuclear ferric wheel — •Harald Nieber, Klaus Doll, and Gertrud Zwicknagl — Institut für Mathematische Physik, TU Braunschweig, Mendelssohnstr. 3, D-38106 Braunschweig
The electronic and magnetic properties of the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6 have been studied with all-electron Hartree-Fock and full-potential density functional calculations. The best agreement for the magnetic exchange coupling is at the level of the B3LYP hybrid functional. The local density approximation and the gradient corrected functional PBE strongly overestimate the exchange coupling due to the too large delocalization of the d-orbitals. These findings are supported by results from the Mulliken population for the magnetic moments and the charge on the individual atoms.