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Subject: Theoretical study × WGL Institute: IFWD ×

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    Endohedral metal-nitride cluster ordering in metallofullerene-NiII(OEP) complexes and crystals : A theoretical study
    (Cambridge : RSC Publ., 2019) Dubrovin, Vasilii; Gan, Li-Hua; Büchner, Bernd; Popov, Alexey A.; Avdoshenko, Stanislav M.
    The ordering of endohedral clusterfullerenes Sc3N@C80 and YSc2N@C80 co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. Having used multiple orientations of M3N clusters inside the cages with Fibonacci sampling, we describe the effect of intermolecular interactions on the orientation of the endohedral cluster. © the Owner Societies.
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    Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5
    (Milton Park : Taylor & Francis, 2009) Janson, O.; Schnelle, W.; Schmidt, M.; Prots, Yu; Drechsler, S.-L.; Filatov, S.K.; Rosner, H.
    A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-one-dimensional (1D) magnetism with leading antiferromagnetic (AFM) couplings and an AFM ordering temperature of 17 K. For microscopic insight, full-potential density functional theory (DFT) calculations within the local density approximation (LDA) were performed. Using the resulting band structure, a consistent set of transfer integrals for an effective one-band tight-binding model was obtained. Electronic correlations were treated on a mean-field level starting from LDA (LSDA+U method) and on a model level (Hubbard model). With excellent agreement between experiment and theory, we find that only two couplings in CuSe2O5 are relevant: the nearest-neighbour intra-chain interaction of 165 K and a non-frustrated inter-chain (IC) coupling of 20 K. From a comparison with structurally related systems (Sr2Cu(PO4)2, Bi2CuO4), general implications for a magnetic ordering in presence of IC frustration are made.