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.
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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⟩

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