O Sipr and A Simunek 2001 J. Phys.: Condens. Matter 13 8519 doi:10.1088/0953-8984/13/37/309
Interpretation of polarized Cu K x-ray absorption near-edge-structure spectra of CuO
O Sipr and A Simunek
Show affiliations Polarized Cu K-edge spectra of CuO are calculated by different methods and compared to experiment. Theoretical spectra were obtained via an all-electron full-potential band-structure calculation based on a pseudopotential technique and by a real-space multiple-scattering method involving a self-consistent muffin-tin potential. Self-consistency in the scattering potential is necessary to describe the low-energy part of the 
z partial spectral component. The low-energy shoulder in the x component observed in the experiment cannot be explained within a one-electron picture and thus apparently has a many-body origin. However, its particular mechanism will be different from the shake-down process suggested for explaining a similar feature in copper-chlorine compounds.
- PACS
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78.70.Dm X-ray absorption spectra
73.20.At Surface states, band structure, electron density of states
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 37 (17 September 2001)
Received 26 June 2001
Published 30 August 2001
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Interpretation of polarized Cu K x-ray absorption near-edge-structure spectra of CuO
O Sipr and A Simunek 2001 J. Phys.: Condens. Matter 13 8519
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