Influence of the Coulomb parameter U on partial densities of states of CuGeO3: Comparison with X-ray spectral data
| Autor(en): | Galakhov, AV Galakhov, VR Anisimov, VI Kurmaev, EZ Sokolov, AV Gridneva, L Maltsev, VV Leonyuk, LI Moewes, A Bartkowski, S Neumann, M Nordgren, J |
Stichwörter: | BAND PICTURE; CUPRATE; ELECTRONIC-STRUCTURE; EMISSION-SPECTROSCOPY; Physics; Physics, Condensed Matter; SCATTERING; SINGLE-CRYSTAL; SPIN-PEIERLS TRANSITION | Erscheinungsdatum: | 2004 | Herausgeber: | SPRINGER | Enthalten in: | EUROPEAN PHYSICAL JOURNAL B | Band: | 41 | Ausgabe: | 3 | Startseite: | 295 | Seitenende: | 300 | Zusammenfassung: | 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 Lalpha and O Kalpha 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. |
ISSN: | 14346028 | DOI: | 10.1140/epjb/e2004-00320-9 |
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