[fr] The goal of this work was to compute the NMR parameters of some crystalline inorganic fluorides using the Gipaw method as implemented in Quantum-Espresso. Notably, we were interested in reproducing (or not) some published results [16, 17] that had been obtained using Castep.
Centre de recherche :
Université du Maine - Laboratoire des Oxydes et Fluorures
Disciplines :
Chimie Physique
Auteur, co-auteur :
BERNARD, Nicolas ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Computer Science and Communications Research Unit (CSC)
Langue du document :
Français
Titre :
Calculs de paramètres RMN de fluorures inorganiques cristallisés
Titre traduit :
[en] Computation of the NMR parameters of some inorganic fluorides
