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First-principles modeling of x-ray Raman scattering spectra

E. de Clermont Gallerande, D. Cabaret, G. Lelong, C. Brouder, M.-B. Attaiaa, L. Paulatto, K. Gilmore, Ch. J. Sahle, and G. Radtke
Phys. Rev. B 98, 214104 – Published 5 December 2018

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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  • Received 28 August 2018

DOI:https://doi.org/10.1103/PhysRevB.98.214104

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

E. de Clermont Gallerande1, D. Cabaret1, G. Lelong1, C. Brouder1, M.-B. Attaiaa1, L. Paulatto1, K. Gilmore2, Ch. J. Sahle2, and G. Radtke1,*

  • 1Sorbonne Université, Muséum National d'Histoire Naturelle, UMR CNRS 7590, IRD, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, IMPMC, 75005 Paris, France
  • 2European Synchrotron Radiation Facility, 38043 Grenoble, France

  • *guillaume.radtke@sorbonne-universite.fr

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Issue

Vol. 98, Iss. 21 — 1 December 2018

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