Exchange parameters in Fe-based molecular magnets

Details Exchange parameters in Fe-based molecular magnets Exchange parameters in Fe-based molecular magnets

2004-09-12

arxiv.org/abs/cond-mat/0409302v1

Physics

Condensed Matter

Materials Science

Proceedings of the ACCMS-2 conference (Novosibirsk, July 2004); 8 pages, 3 embedded figures, uses elsart.cls

Scientific paper

The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base ligand, which makes an antiferromagnetically coupled frustrated system, and a model bipyrimidine-connected planar network of Fe ions. First-principles electronic structure calculations are performed using the real-space method Siesta and the full-potential linearized augmented plane wave FLAPW method FLEUR, correspondingly. We discuss the application of fixed spin moment technique for preparing the system in a given magnetic configuration, and the effect of intraatomic Coulomb correlation, approximated by the LDA+U technique, on the values of interaction parameters.

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