%0 Journal Article
%A Postnikov, A. V.
%A Bihlmayer, G.
%A Blügel, S.
%T Exchange parameters in Fe-based molecular magnets
%J Computational materials science
%V 36
%@ 0927-0256
%C Amsterdam [u.a.]
%I Elsevier Science
%M PreJuSER-50778
%P 91 - 95
%D 2006
%Z Record converted from VDB: 12.11.2012
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000236652600017
%R 10.1016/j.commatsci.2004.11.011
%U https://juser.fz-juelich.de/record/50778