Abstract
We report measurement of the valence-to-core (VTC) region of the K-shell x-ray emission spectra from several Zn and Fe inorganic compounds, and their critical comparison with three existing theoretical treatments. We find generally good agreement between the respective theories and experiment and in particular find an important admixture of dipole and quadrupole character for Zn materials that is much weaker in Fe-based systems. These results on materials whose simple crystal structures should not, a priori, pose deep challenges to theory, will prove useful in guiding the further development of DFT and time-dependent DFT methods for VTC-XES predictions and their comparison to experiment.
1 More- Received 29 June 2017
- Revised 31 August 2017
DOI:https://doi.org/10.1103/PhysRevB.96.125136
©2017 American Physical Society