Influence of the Coulomb parameter U on partial densities of states of CuGeO3: Comparison with X-ray spectral data
(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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https://lup.lub.lu.se/record/262791
- author
- organization
- publishing date
- 2004
- 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
- Springer
- 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
- 2016-04-01 15:22:00
- date last changed
- 2022-01-28 04:59:42
@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 = {{Springer}}, 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}}, doi = {{10.1140/epjb/e2004-00320-9}}, volume = {{41}}, year = {{2004}}, }