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000048012 084__ $$2WoS$$aCrystallography
000048012 084__ $$2WoS$$aPhysics, Condensed Matter
000048012 1001_ $$0P:(DE-Juel1)VDB20976$$aPostnikov, A. V.$$b0$$uFZJ
000048012 245__ $$aMagnetic interactions in a Cu-containing heterospin polymer
000048012 260__ $$aLondon [u.a.]$$bTaylor & Francis$$c2005
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000048012 440_0 $$08102$$aPhase Transitions$$v78$$x0141-1594
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000048012 520__ $$aThe electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [V.I. Ovcharenko, K.Y. Maryunina, S.V. Fokin, et al., Russ. Chem. Bull. 53 2406 (2004)], is calculated from first principles within the density functional theory using the SIESTA method, in two magnetic configurations reflecting parallel or antiparallel settings of the S = 1/2 spins of Cu(II) ions to those of the organic radicals. For a given (high-temperature) crystal structure, the interaction is found to be predominantly antiferromagnetic, and its magnitude is estimated to be 67 cm(-1). This preference is discussed in terms of the calculated electronic properties (densities of states, molecular orbitals).
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000048012 65320 $$2Author$$acopper hexafluoroacetylacetonate
000048012 65320 $$2Author$$afirst-principles calculations
000048012 7001_ $$0P:(DE-HGF)0$$aGalakhov, A. V.$$b1
000048012 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2$$uFZJ
000048012 773__ $$0PERI:(DE-600)2022931-8$$a10.1080/01411590500288692$$gVol. 78, p. 689$$p689$$q78<689$$tPhase transitions$$v78$$x0141-1594$$y2005
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