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| Hauptseite > Publikationsdatenbank > Exchange parameters in Fe-based molecular magnets > print |
| 001 | 50778 | ||
| 005 | 20180211171329.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1016/j.commatsci.2004.11.011 |
| 024 | 7 | _ | |2 WOS |a WOS:000236652600017 |
| 037 | _ | _ | |a PreJuSER-50778 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Materials Science, Multidisciplinary |
| 100 | 1 | _ | |a Postnikov, A. V. |b 0 |0 P:(DE-HGF)0 |
| 245 | _ | _ | |a Exchange parameters in Fe-based molecular magnets |
| 260 | _ | _ | |a Amsterdam [u.a.] |b Elsevier Science |c 2006 |
| 300 | _ | _ | |a 91 - 95 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Computational Materials Science |x 0927-0256 |0 1418 |v 36 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a Grundlagen für zukünftige Informationstechnologien |c P42 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK412 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 653 | 2 | 0 | |2 Author |a ab initio calculations |
| 653 | 2 | 0 | |2 Author |a single-molecule magnets |
| 653 | 2 | 0 | |2 Author |a magnetic interactions |
| 700 | 1 | _ | |a Bihlmayer, G. |b 1 |u FZJ |0 P:(DE-Juel1)130545 |
| 700 | 1 | _ | |a Blügel, S. |b 2 |u FZJ |0 P:(DE-Juel1)130548 |
| 773 | _ | _ | |a 10.1016/j.commatsci.2004.11.011 |g Vol. 36, p. 91 - 95 |p 91 - 95 |q 36<91 - 95 |0 PERI:(DE-600)2014722-3 |t Computational materials science |v 36 |y 2006 |x 0927-0256 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1016/j.commatsci.2004.11.011 |
| 909 | C | O | |o oai:juser.fz-juelich.de:50778 |p VDB |
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| 914 | 1 | _ | |y 2006 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 920 | 1 | _ | |k IFF-TH-I |l Theorie I |d 31.12.2006 |g IFF |0 I:(DE-Juel1)VDB30 |x 0 |
| 920 | 1 | _ | |k JARA-SIM |l Jülich-Aachen Research Alliance - Simulation Sciences |g JARA |0 I:(DE-Juel1)VDB1045 |x 1 |
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| 980 | _ | _ | |a I:(DE-Juel1)VDB1045 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| 981 | _ | _ | |a I:(DE-Juel1)VDB1045 |
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