Application of density functional theory to the modeling of the mixed ionic and electronic conductor La2NiO4+d: lattice relaxation, oxygen mobility, and energetics of Frenkel defects
Langue
en
Article de revue
Ce document a été publié dans
Chemistry of Materials. 2005, vol. 17 (26), p. 6538-6544
American Chemical Society
Résumé en anglais
The uptake of oxygen ions into the La2NiO4 host matrix was investigated by electronic structure calcns. within d. functional theory (DFT)...
Mots clés en anglais
Total-energy calculations
Augmented wave method
Neutron diffraction
LA2NIO4.25
LA8NI4O17
Transport properties
Single crystals
Intercalation
DFT
Diffusion
Microscopy