First-principles modeling of x-ray Raman scattering spectra
Résumé
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.
Domaines
Autre [cond-mat.other]
Origine : Fichiers éditeurs autorisés sur une archive ouverte
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