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.
@article{arxiv.cond-mat/0409302,
title = {Exchange parameters in Fe-based molecular magnets},
author = {A. V. Postnikov and G. Bihlmayer and S. Bluegel},
journal= {arXiv preprint arXiv:cond-mat/0409302},
year = {2007}
}
Comments
Proceedings of the ACCMS-2 conference (Novosibirsk, July 2004); 8 pages, 3 embedded figures, uses elsart.cls