Exchange parameters in Fe-based molecular magnets
| dc.creator | Postnikov, A. V. | |
| dc.creator | Bihlmayer, G. | |
| dc.creator | Bluegel, S. | |
| dc.date | 2004-09-12 | |
| dc.date.accessioned | 2026-07-07T03:00:34Z | |
| dc.date.available | 2026-07-07T03:00:34Z | |
| dc.description | 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. | |
| dc.description | Proceedings of the ACCMS-2 conference (Novosibirsk, July 2004); 8 pages, 3 embedded figures, uses elsart.cls | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0409302 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0409302 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/24845 | |
| dc.subject | Materials Science | |
| dc.title | Exchange parameters in Fe-based molecular magnets | |
| dc.type | text |