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TT: Fachverband Tiefe Temperaturen

TT 14: Spin Systems and Itinerant Magnets

TT 14.18: Vortrag

Dienstag, 27. März 2007, 19:00–19:15, H19

Interplay of structure and electronic properties in metalorganic spin chain and spin crossover compounds — •Harald O. Jeschke¹, Martin U. Schmidt², Tanusri Saha-Dasgupta³, and Roser Valenti¹ — ¹Institut für Theoretische Physik, Universität Frankfurt, Germany — ²Institut für Anorganische und Analytische Chemie, Universität Frankfurt, Germany — ³S.N.Bose National Centre for Basic Sciences, Kolkata, India

We employ a combination of first principles methods to study the electronic and magnetic properties of metalorganic coordination complexes. By combining force field methods and ab initio molecular dynamics we construct model structures which are suitable for analysis with precise density functional theory methods. We employ NMTO downfolding to study the relative importance of the interaction paths between the metal centers. In a Cu²⁺ complex that forms a Heisenberg spin 1/2 chain we investigate the possibility of tuning the band width and dimensionality by simple substitutions. In a model Fe²⁺ triazole polymer we investigate the mechanism for the high spin-low spin transition.