[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.
Research center :
Université du Maine - Laboratoire des Oxydes et Fluorures
Author, co-author :
Bernard, Nicolas ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Computer Science and Communications Research Unit (CSC)
Calculs de paramètres RMN de fluorures inorganiques cristallisés
Alternative titles :
[en] Computation of the NMR parameters of some inorganic fluorides