https://doi.org/10.1140/epjb/e2004-00320-9
Influence of the Coulomb parameter U on
partial densities of states of CuGeO
: comparison with X-ray spectral data
1
Institute of Metal Physics, Russian Academy of Sciences —
Ural Division, 620219 Yekaterinburg GSP-170, Russia
2
Department of Synchrotron Radiation Research, Institute of
Physics, Lund University, Sölvegatan 14, 223 62 Lund, Sweden
3
Department of Crystallography, Faculty of Geology, Moscow
State University, 119899 Moscow, Russia
4
Department of Physics and Engineering Physics, University
of Saskatchewan, 116 Science Place, Saskatoon, Saskatchewan S7N 5E2, Canada
5
University of Osnabrück – Fachbereich Physik, 49069
Osnabrück, Germany
6
Department of Physics, Uppsala University, PO Box 530,
751 21 Uppsala, Sweden
Corresponding author: a agalakhov@ifmlrs.uran.ru
Received:
27
April
2004
Published online:
21
October
2004
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 Lα and O Kα 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.
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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004
