First-principles modeling of x-ray Raman scattering spectra

Emmanuelle de Clermont Gallerande (1) , Delphine Cabaret (1) , Gérald Lelong (1) , Christian Brouder (1) , M.-B. Attaiaa (1) , L. Paulatto (2) , K. Gilmore (3) , Ch. Sahle , G. Radtke (4)

1 IMPMC - Institut de minéralogie, de physique des matériaux et de cosmochimie
2 SISSA / ISAS - Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies
3 ESRF - European Synchrotron Radiation Facility
4 LEMMA - Laboratoire d'Etude des Matériaux par Microscopie Avancée

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.

Domaines: Matière Condensée [cond-mat]

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 (1998-2015), 2018, 98 (21), ⟨10.1103/PhysRevB.98.214104⟩. ⟨hal-02131975v1⟩