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000050778 0247_ $$2DOI$$a10.1016/j.commatsci.2004.11.011
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000050778 084__ $$2WoS$$aMaterials Science, Multidisciplinary
000050778 1001_ $$0P:(DE-HGF)0$$aPostnikov, A. V.$$b0
000050778 245__ $$aExchange parameters in Fe-based molecular magnets
000050778 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2006
000050778 300__ $$a91 - 95
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000050778 440_0 $$01418$$aComputational Materials Science$$v36$$x0927-0256
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000050778 520__ $$aThe calculation of interatomic magnetic exchange interactions entering the Heisenberg model is outlined from the standpoint of the density functional theory (DFT) for two Fe-based molecular magnets: a trinuclear complex with a Schiff base ligand, which is at anti ferromagnetically coupled frustrated system, and a model bipyrimidine-connected planar network of Fe ions. First-principles electronic structure calculations are performed using the real-space method SIESTA and the full-potential linearized augmented plane wave FLAPW method FLEUR, correspondingly. We discuss the application of fixed spin moment technique for preparing the system in a given magnetic configuration, and the effect of intraatomic Coulomb correlation, approximated by the LDA + U technique, on the values of interaction parameters. (c) 2005 Elsevier B.V. All rights reserved.
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000050778 65320 $$2Author$$aab initio calculations
000050778 65320 $$2Author$$asingle-molecule magnets
000050778 65320 $$2Author$$amagnetic interactions
000050778 7001_ $$0P:(DE-Juel1)130545$$aBihlmayer, G.$$b1$$uFZJ
000050778 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2$$uFZJ
000050778 773__ $$0PERI:(DE-600)2014722-3$$a10.1016/j.commatsci.2004.11.011$$gVol. 36, p. 91 - 95$$p91 - 95$$q36<91 - 95$$tComputational materials science$$v36$$x0927-0256$$y2006
000050778 8567_ $$uhttp://dx.doi.org/10.1016/j.commatsci.2004.11.011
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