Full-Potential Simulation of X-ray Raman Scattering Spectroscopy - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2017

Full-Potential Simulation of X-ray Raman Scattering Spectroscopy

Yves Joly
Chiara Cavallari
  • Fonction : Auteur
Christoph J. Sahle
  • Fonction : Auteur

Résumé

We present a new ab initio way to calculate X-ray Raman scattering spectra within the independent electron approximation. Our approach avoids any approximation about the shape of the used potential and leads to good agreement between experiment and theory. We show that the momentum transfer dependence in two typical cases, the F K-edge in LiF and the B and N K-edges in hexagonal BN, is well-reproduced. A more in-depth analysis of the electronic states and of the local atomic structure around the absorbing atoms is at hand.
Fichier non déposé

Dates et versions

hal-01535526 , version 1 (09-06-2017)

Identifiants

Citer

Yves Joly, Chiara Cavallari, Sergey A. Guda, Christoph J. Sahle. Full-Potential Simulation of X-ray Raman Scattering Spectroscopy. Journal of Chemical Theory and Computation, 2017, 13 (5), pp.2172 - 2177. ⟨10.1021/acs.jctc.7b00203⟩. ⟨hal-01535526⟩

Collections

UGA CNRS NEEL
72 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More