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

Christine Frayret (1) , Antoine Villesuzanne (1) , Michel Pouchard (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

The uptake of oxygen ions into the La2NiO4 host matrix was investigated by electronic structure calcns. within d. functional theory (DFT)...

Mots clés: Total-energy calculations; Augmented wave method; Neutron diffraction; LA2NIO4.25; LA8NI4O17; Transport properties; Single crystals; Intercalation; DFT; Diffusion; Microscopy

Domaines: Matériaux

Christine Frayret, Antoine Villesuzanne, Michel Pouchard. 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. Chemistry of Materials, 2005, 17 (26), pp.6538-6544. ⟨10.1021/cm050195f⟩. ⟨hal-00018809⟩