Polarized Cu K edge XANES spectra of CuO - Theory and experiment

Abstract

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.