Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5

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.

Keywords

AFM, Antiferromagnetics, Chain interactions, Electronic correlation, Heisenberg chains, Heisenberg system, LSDA + U, Magnetic models, Magnetic ordering, Mean-field level, Nearest-neighbour, Ordering temperature, Potential density, Quasi-one-dimensional, Related systems, Theoretical study, Tight binding model, Transfer integral

URI

https://doi.org/10.34657/1489
https://oa.tib.eu/renate/handle/123456789/4385

Citation

Janson, O., Schnelle, W., Schmidt, M., Prots, Y., Drechsler, S.-L., Filatov, S. K., & Rosner, H. (2009). Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5. 11. https://doi.org//10.1088/1367-2630/11/11/113034

Collections

Physik

License

CC BY-NC-SA 3.0 Unported

https://creativecommons.org/licenses/by-nc-sa/3.0/

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