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Influence of the Coulomb parameter U on partial densities of states of CuGeO3: Comparison with X-ray spectral data

Galakhov, AV; Galakhov, VR; Anisimov, VI; Kurmaev, EZ; Sokolov, AV; Gridneva, Lidia LU ; Maltsev, VV; Leonyuk, LI; Moewes, A and Bartkowski, S, et al. (2004) In European Physical Journal B. Condensed Matter and Complex Systems 41(3). p.295-300
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 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.
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publishing date
type
Contribution to journal
publication status
published
subject
in
European Physical Journal B. Condensed Matter and Complex Systems
volume
41
issue
3
pages
295 - 300
publisher
EDP Sciences
external identifiers
  • wos:000224753700003
  • scopus:10144223602
ISSN
1434-6028
DOI
10.1140/epjb/e2004-00320-9
language
English
LU publication?
yes
id
9e6f98d4-250f-4d90-a3de-dcc68444e629 (old id 262791)
date added to LUP
2007-10-25 15:47:24
date last changed
2017-01-01 06:38:19
@article{9e6f98d4-250f-4d90-a3de-dcc68444e629,
  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 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.},
  author       = {Galakhov, AV and Galakhov, VR and Anisimov, VI and Kurmaev, EZ and Sokolov, AV and Gridneva, Lidia and Maltsev, VV and Leonyuk, LI and Moewes, A and Bartkowski, S and Neumann, M and Nordgren, J},
  issn         = {1434-6028},
  language     = {eng},
  number       = {3},
  pages        = {295--300},
  publisher    = {EDP Sciences},
  series       = {European Physical Journal B. Condensed Matter and Complex Systems},
  title        = {Influence of the Coulomb parameter U on partial densities of states of CuGeO3: Comparison with X-ray spectral data},
  url          = {http://dx.doi.org/10.1140/epjb/e2004-00320-9},
  volume       = {41},
  year         = {2004},
}