Journal Article

PreJuSER-50778

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Exchange parameters in Fe-based molecular magnets

Postnikov, A. V. ; Bihlmayer, G.FZJ* ; Blügel, S.FZJ*

2006
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.commatsci.2004.11.011

Abstract: 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.

Keyword(s): J ; ab initio calculations (auto) ; single-molecule magnets (auto) ; magnetic interactions (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie I (IFF-TH-I)
2. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2006

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