This title appears in the Scientific Report :
2006
Please use the identifier:
http://dx.doi.org/10.1016/j.commatsci.2004.11.011 in citations.
Exchange parameters in Fe-based molecular magnets
Exchange parameters in Fe-based molecular magnets
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...
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Personal Name(s): | Postnikov, A. V. |
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Bihlmayer, G. / Blügel, S. | |
Contributing Institute: |
Theorie I; IFF-TH-I Jülich-Aachen Research Alliance - Simulation Sciences; JARA-SIM |
Published in: | Computational materials science, 36 (2006) S. 91 - 95 |
Imprint: |
Amsterdam [u.a.]
Elsevier Science
2006
|
Physical Description: |
91 - 95 |
DOI: |
10.1016/j.commatsci.2004.11.011 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Computational Materials Science
36 |
Subject (ZB): | |
Publikationsportal JuSER |
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. |