First-principles calculation of the 17O NMR parameters in Ca oxide and Ca aluminosilicates: the partially covalent nature of the Ca-O bond, a challenge for density functional theory.
Profeta
Mickaël
M
Laboratoire de Minéralogie-Cristallographie de Paris, Université Pierre et Marie Curie, 4, place Jussieu, 75252 Paris Cedex, France.
Benoit
Magali
M
Mauri
Francesco
F
Pickard
Chris J
CJ