Exchange parameters in Fe-based molecular magnets
Autor(en): | Postnikov, AV Bihimayer, G Blugel, S |
Stichwörter: | ab initio calculations; BINUCLEAR; COMPOUND; magnetic interactions; Materials Science; Materials Science, Multidisciplinary; single-molecule magnets; SPIN-CROSSOVER | Erscheinungsdatum: | 2006 | Herausgeber: | ELSEVIER SCIENCE BV | Journal: | COMPUTATIONAL MATERIALS SCIENCE | Volumen: | 36 | Ausgabe: | 1-2 | Startseite: | 91 | Seitenende: | 95 | Zusammenfassung: | The calculation of interatomic magnetic exchange interactions entering the Heisenberg model is outlined from the standpoint of the density functional theory (DFT) for two Fe-based molecular magnets: a trinuclear complex with a Schiff base ligand, which is at anti ferromagnetically 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. (c) 2005 Elsevier B.V. All rights reserved. |
Beschreibung: | 2nd Conference of the Asian-Consortium-for-Computational-Materials-Science (ACCMS-2), Russian Acad Sci, Siberian Branch, Novosibirsk, RUSSIA, JUL 14-16, 2004 |
ISSN: | 09270256 | DOI: | 10.1016/j.commatsci.2004.11.011 |
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geprüft am 15.05.2024