Dresden 2003 – wissenschaftliches Programm

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MA: Magnetismus

MA 6: Magnetische Partikel / Cluster

MA 6.5: Vortrag

Montag, 24. März 2003, 16:15–16:30, HSZ/04

Application of a density functional based method to iron clusters — •Christof Köhler^1,2, Gotthard Seifert³, Thomas Frauenheim¹, and Sandor Suhai² — ¹Universität Paderborn, Department Physik, 33095 Paderborn — ²Deutsches Krebsforschungszentrum, Abteilung Molekulare Biophysik, Im Neuenheimer Feld 280, 69120 Heidelberg — ³Technische Universität Dresden, Fachrichtung Chemie, Mommsenstr. 13, 01062 Dresden

We present results of the application of an approximate density functional theory (DFT) based method^1,2 to small and intermediate sized iron clusters. Our method was previously used to scan the hyperpotential surface for low energy isomers³ and has since then extended towards full inclusion of spinpolarization. The geometries, energetics and average magnetic moments of several low energy isomers have been calculated and found to be in good agreement with previous fully self-consistent DFT studies^3,4. The efficiency of our method, leading to computer times orders of magnitude smaller than required for fully self-consistent DFT calculations, is retained. Therefore, calculations of large clusters become possible.
1. C. Köhler et al., Phys. Chem. Chem. Phys., 5109 3 2001
2. Th. Frauenheim et al., J. Phys. Cond. Matter, 3015 14 2002
3. P. Bobadova-Parvanova et al., J. Chem. Phys., 3576 116 2002
4. O. Diguez et al., Phys. Rev. B, 205407 63 2001