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Influence of the Coulomb parameter U on partial densities of states of CuGeO\(_\mathsf{3}\): comparison with X-ray spectral data

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Abstract.

The electronic structure of the strongly Coulomb correlated cuprate CuGeO3 has been calculated by the local-density-approximation method (LDA + U). The parameter U was varied from 0 to 8 eV. The results of the band-structure calculations are compared with experimental data obtained by means of X-ray photoelectron and resonant X-ray emission spectroscopy methods (Cu L\(\alpha\) and O K\(\alpha\) X-ray emission spectra). It is established that a LDA + U calculation with U = 4 eV reproduces well the X-ray photoelectron and X-ray resonant emission spectral data.

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Authors and Affiliations

  1. Institute of Metal Physics, Russian Academy of Sciences -- Ural Division, GSP-170, 620219, Yekaterinburg, Russia

    A. V. Galakhov, V. R. Galakhov, V. I. Anisimov, E. Z. Kurmaev & A. V. Sokolov

  2. Department of Synchrotron Radiation Research, Institute of Physics, Lund University, Sölvegatan 14, 223 62, Lund, Sweden

    L. Gridneva

  3. Department of Crystallography, Faculty of Geology, Moscow State University, 119899, Moscow, Russia

    V. V. Maltsev & L. I. Leonyuk

  4. Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, S7N 5E2, Saskatoon, Saskatchewan, Canada

    A. Moewes

  5. University of Osnabrück - Fachbereich Physik, 49069, Osnabrück, Germany

    S. Bartkowski & M. Neumann

  6. Department of Physics, Uppsala University, PO Box 530, 751 21, Uppsala, Sweden

    J. Nordgren

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  1. A. V. Galakhov
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  2. V. R. Galakhov
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  3. V. I. Anisimov
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  4. E. Z. Kurmaev
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  5. A. V. Sokolov
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  6. L. Gridneva
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  7. V. V. Maltsev
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  8. L. I. Leonyuk
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  9. A. Moewes
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  10. S. Bartkowski
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  11. M. Neumann
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  12. J. Nordgren
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Corresponding author

Correspondence to A. V. Galakhov.

Additional information

Received: 27 April 2004, Published online: 21 October 2004

PACS:

71.20.-b Electron density of states and band structure of crystalline solids - 78.70.En X-ray emission spectra and fluorescence - 79.60.-i Photoemission and photoelectron spectra

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Galakhov, A.V., Galakhov, V.R., Anisimov, V.I. et al. Influence of the Coulomb parameter U on partial densities of states of CuGeO\(_\mathsf{3}\): comparison with X-ray spectral data. Eur. Phys. J. B 41, 295–300 (2004). https://doi.org/10.1140/epjb/e2004-00320-9

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  • DOI: https://doi.org/10.1140/epjb/e2004-00320-9

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