TY  - JOUR
AU  - Postnikov, A. V.
AU  - Bihlmayer, G.
AU  - Blügel, S.
TI  - Exchange parameters in Fe-based molecular magnets
JO  - Computational materials science
VL  - 36
SN  - 0927-0256
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - PreJuSER-50778
SP  - 91 - 95
PY  - 2006
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000236652600017
DO  - DOI:10.1016/j.commatsci.2004.11.011
UR  - https://juser.fz-juelich.de/record/50778
ER  -