https://doi.org/10.1007/s100510170179
Partial core hole screening in the Cu L3 edge
1
Institut für Physikalische und Theoretische Chemie, Technische Universität Wien, Getreidemarkt 9/156, 1060 Wien,
Austria
2
Institut für Angewandte und Technische Physik, Technische
Universität Wien, Wiedner Hauptstraße 8-10 1040
Wien, Austria
3
LMSS-Mat, École Centrale Paris, Grande Voie des Vignes, 92295
Châtenay Malabry, France
Corresponding author: a j.luitz@tuwien.ac.at
Received:
16
February
2001
Published online: 15 June 2001
The fine structure of the copper L3 edge in fcc Cu was simulated
using a full potential linearised augmented plane wave method
(WIEN97). The computations were based on a single cell-model by
introducing a partial core hole and on a 
super-cell-model with
one full core hole. No difference between the single cell with a full
core hole and the 16 atoms supercell with one core hole could be
observed. Comparison with experimental spectra of two Cu specimens
prepared by different methods showed that after removing the Cu2O
contribution to the spectrum the best fit was obtained for half a
core hole. This shows that the core hole in Cu metal is only
partially screened by the valence electrons.
PACS: 71.15.Ap – Basis sets (plane-wave, APS, LCAO, etc.) and related methodology (scattering methods, ASA, linearized methods) / 71.20.-b – Electron density of states and band structure of crystalline solids / 71.20.Be – Transition metals and alloys / 78.70.Dm – X-ray absorption spectra
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2001
