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          Institute: MPI für Festkörperforschung     Collection: FKF Publikationen 2006     Display Documents

ID: 306056.0, MPI für Festkörperforschung / FKF Publikationen 2006
Density functional studies of molecular magnets
Authors:Postnikov, A. V.; Kortus, J.; Pederson, M. R.
Date of Publication (YYYY-MM-DD):2006
Title of Journal:physica status solidi (b)
Issue / Number:11
Start Page:2533
End Page:2572
Review Status:Peer-review
Audience:Not Specified
Abstract / Description:After a general introduction into the field of molecular magnets the
discussion focuses on a more specific description of their most
important representative species, single-molecule magnets incorporating
transition metal ions. We overview traditional model approaches for the
phenomenological description of such systems and outline some ways used
to parameterize the corresponding models from experiment and from
first-principle calculations. The latter can be either
multi-determinantal quantum chemical schemes or those based on the
density functional theory. In particular we discuss Heisenberg exchange
parameters and magnetic anisotropy constants. As a practical example,
an introduction into problems and proper-ties of some single-molecule
magnets which gained much attention within last years, namely
Mn-12-acetate, "Fe-8" and "V-15" systems, is given. This introduction
into systems is followed by a critical comparison of calculation
schemes based on the density functional theory that are particularly
well suited for the study of molecular magnets. For the above systems
we select some benchmark results, obtained by different methods.
Finally, we outline our recent progress in the study of other
single-molecule magnets, including six-membered "ferric wheels",
"ferric stars" and "Ni-4" molecules, which we studied with the use of
first-principles methods SIESTA and NRLMOL. (c) 2006 WILEY-VCH Verlag
GmbH & Co. KGaA, Weinheim.
External Publication Status:published
Document Type:Article
Communicated by:N. N.
Affiliations:MPI für Festkörperforschung
External Affiliations:Russian Acad Sci, Inst Met Phys, Ekaterinburg 620219, Russia.
; Univ Osnabruck, Dept Phys, D-49069 Osnabruck, Germany.
; Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany.
; USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA.
Identifiers:ISI:000240521100013 [ID No:1]
ISSN:0370-1972 [ID No:2]
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