%0 Journal Article
%A Postnikov, A. V.
%A Galakhov, A. V.
%A Blügel, S.
%T Magnetic interactions in a Cu-containing heterospin polymer
%J Phase transitions
%V 78
%@ 0141-1594
%C London [u.a.]
%I Taylor & Francis
%M PreJuSER-48012
%P 689
%D 2005
%Z Record converted from VDB: 12.11.2012
%X 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).
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000233909200004
%R 10.1080/01411590500288692
%U https://juser.fz-juelich.de/record/48012