Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2009-07-28
New J. Phys. 11, 113034 (2009)
Physics
Condensed Matter
Strongly Correlated Electrons
20 pages, 8 figures, 3 tables
Scientific paper
10.1088/1367-2630/11/11/113034
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-1D magnetism with leading antiferromagnetic (AFM) couplings and an AFM ordering temperature of 17 K. For microscopic insight, full-potential 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). In excellent agreement of 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 coupling of 20 K. From a comparison with structurally related systems (Sr2Cu(PO4)2, Bi2CuO4), general implications for a magnetic ordering in presence of inter-chain frustration are made.
Drechsler Stefan-Ludwig
Filatov S. K.
Janson Oleg
Prots Yu.
Rosner Helge
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