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 ground for analyzing K edges beyond the dipole approximation.
Document type :
Journal articles
Complete list of metadatas

Cited literature [93 references]  Display  Hide  Download
Contributor : Gerald Lelong <>
Submitted on : Thursday, August 22, 2019 - 4:56:10 PM
Last modification on : Tuesday, February 18, 2020 - 12:12:47 PM
Long-term archiving on: Friday, January 10, 2020 - 1:44:54 AM


Files produced by the author(s)



Emmanuelle de Clermont Gallerande, Delphine Cabaret, Gérald Lelong, Christian Brouder, M.-B. Attaiaa, et al.. First-principles modeling of x-ray Raman scattering spectra. Physical Review B : Condensed matter and materials physics, American Physical Society, 2018, 98 (21), ⟨10.1103/PhysRevB.98.214104⟩. ⟨hal-02269368⟩



Record views


Files downloads