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- ItemElectronic 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.
- ItemIntertwined electronic and magnetic structure of the van-der-Waals antiferromagnet Fe2P2S6([London] : Nature Publishing Group, 2023) Koitzsch, A.; Klaproth, T.; Selter, S.; Shemerliuk, Y.; Aswartham, S.; Janson, O.; Büchner, B.; Knupfer, M.Many unusual and promising properties have been reported recently for the transition metal trichalcogenides of the type MPS3 (M = V, Mn, Fe, Ni..), such as maintaining magnetic order to the atomically thin limit, ultra-sharp many-body excitons, metal-insulator transitions and, especially for Fe2P2S6, giant linear dichroism among others. Here we conduct a detailed investigation of the electronic structure of Fe2P2S6 using angle-resolved photoemission spectroscopy, q-dependent electron energy loss spectroscopy, optical spectroscopies and density functional theory. Fe2P2S6 is a Mott insulator with a gap of E gap ≈ 1.4 eV and zigzag antiferromagnetism below T N = 119 K. The low energy excitations are dominated by Fe 3d states. Large and sign-changing linear dichroism is observed. We provide a microscopic mechanism explaining key properties of the linear dichroism based on the correlated character of the electronic structure, thereby elucidating the nature of the spin-charge coupling in Fe2P2S6 and related materials.