First-principles modeling of x-ray Raman scattering spectra
Abstract
An efficient technique for calculating x-ray Raman scattering spectra at the K edge in the framework of a single-particle theory is presented. It is based on a recursive method to compute the dynamic structure factor as a continued fraction without requiring the explicit calculation of high-lying unoccupied electronic states. Multipole transitions are calculated to provide a full account of the q -dependence of K edges recorded in a series of lithium-bearing reference compounds, namely LiBO2, Li2CO3 , Li2O , and LiF. The good agreement obtained between experimental and theoretical spectra validates our approach and provides a solid foundation for analyzing K edges beyond the dipole approximation.
- Publication:
-
Physical Review B
- Pub Date:
- December 2018
- DOI:
- 10.1103/PhysRevB.98.214104
- Bibcode:
- 2018PhRvB..98u4104D