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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.
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E. de Clermont Gallerande, D. Cabaret, C. Brouder, M.-B. Attaiaa, L. Paulatto, 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), pp.214104. ⟨10.1103/PhysRevB.98.214104⟩. ⟨hal-02131975⟩

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