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Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5. / Janson, O.; Schnelle, W.; Schmidt, M.; Prots, Yu; Drechsler, S. L.; Filatov, S. K.; Rosner, H.

в: New Journal of Physics, Том 11, 113034, 20.11.2009.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Janson, O, Schnelle, W, Schmidt, M, Prots, Y, Drechsler, SL, Filatov, SK & Rosner, H 2009, 'Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5', New Journal of Physics, Том. 11, 113034. https://doi.org/10.1088/1367-2630/11/11/113034

APA

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. New Journal of Physics, 11, [113034]. https://doi.org/10.1088/1367-2630/11/11/113034

Vancouver

Janson O, Schnelle W, Schmidt M, Prots Y, Drechsler SL, Filatov SK и пр. Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5. New Journal of Physics. 2009 Нояб. 20;11. 113034. https://doi.org/10.1088/1367-2630/11/11/113034

Author

Janson, O. ; Schnelle, W. ; Schmidt, M. ; Prots, Yu ; Drechsler, S. L. ; Filatov, S. K. ; Rosner, H. / Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5. в: New Journal of Physics. 2009 ; Том 11.

BibTeX

@article{a44e8bca3dba441ba25ec73282eda0d5,
title = "Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5",
abstract = "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 (ID) 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 tightbinding 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.",
author = "O. Janson and W. Schnelle and M. Schmidt and Yu Prots and Drechsler, {S. L.} and Filatov, {S. K.} and H. Rosner",
year = "2009",
month = nov,
day = "20",
doi = "10.1088/1367-2630/11/11/113034",
language = "English",
volume = "11",
journal = "New Journal of Physics",
issn = "1367-2630",
publisher = "IOP Publishing Ltd.",

}

RIS

TY - JOUR

T1 - Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5

AU - Janson, O.

AU - Schnelle, W.

AU - Schmidt, M.

AU - Prots, Yu

AU - Drechsler, S. L.

AU - Filatov, S. K.

AU - Rosner, H.

PY - 2009/11/20

Y1 - 2009/11/20

N2 - 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 (ID) 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 tightbinding 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.

AB - 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 (ID) 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 tightbinding 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.

UR - http://www.scopus.com/inward/record.url?scp=72049119874&partnerID=8YFLogxK

U2 - 10.1088/1367-2630/11/11/113034

DO - 10.1088/1367-2630/11/11/113034

M3 - Article

AN - SCOPUS:72049119874

VL - 11

JO - New Journal of Physics

JF - New Journal of Physics

SN - 1367-2630

M1 - 113034

ER -

ID: 53956696