Open AccessPolarized Cu K edge XANES spectra of CuO – theory and experiment
Author(s) -
Sipr Ondrej,
Simunek Antonin,
Bocharov Sergey,
Kirchner Thomas,
Dräger Günther
Publication year - 2001
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049500019531
Subject(s) - xanes , pseudopotential , spectral line , quadrupole , scattering , atomic physics , absorption (acoustics) , chemistry , physics , molecular physics , optics , quantum mechanics
Polarized Cu K edge X‐ray absorption near‐edge structure (XANES) spectra of CuO are analyzed. Partial spectral components reflecting both dipole and quadrupole transitions are resolved from the experiment. Theoretical spectra were obtained using the real‐space multiple‐scattering technique and by calculating the band structure via the pseudopotential method. We demonstrate that the pre‐peak is of a quadrupole character and find its decomposition into individual d components. The self consistent pseudopotential calculation, free from any constraints on the form of the potential, improves the agreement between theory and experiment in those areas where real‐space calculation, based on non‐self‐consistent muffin‐tin potential, fails. Therefore we argue that the most significant contributions to the Cu K edge XANES come from one‐electron processes.