Journal Article

PreJuSER-48012

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Magnetic interactions in a Cu-containing heterospin polymer

Postnikov, A. V.FZJ* ; Galakhov, A. V. ; Blügel, S.FZJ*

2005
Taylor & Francis London [u.a.]

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Please use a persistent id in citations: doi:10.1080/01411590500288692

Abstract: The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [V.I. Ovcharenko, K.Y. Maryunina, S.V. Fokin, et al., Russ. Chem. Bull. 53 2406 (2004)], is calculated from first principles within the density functional theory using the SIESTA method, in two magnetic configurations reflecting parallel or antiparallel settings of the S = 1/2 spins of Cu(II) ions to those of the organic radicals. For a given (high-temperature) crystal structure, the interaction is found to be predominantly antiferromagnetic, and its magnitude is estimated to be 67 cm(-1). This preference is discussed in terms of the calculated electronic properties (densities of states, molecular orbitals).

Keyword(s): J ; copper hexafluoroacetylacetonate (auto) ; first-principles calculations (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie I (IFF-TH-I)

Research Program(s):

1. Kondensierte Materie (M02)

Appears in the scientific report 2005

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