Approach of charge disproportionation in the perovskite oxide TlNiO3 from ab initio electronic structures
Langue
en
Article de revue
Ce document a été publié dans
Solid State Sciences. 2004, vol. 6, n° 8, p. 777-782
Elsevier
Résumé en anglais
The experimentally observed phenomenon of charge disproportionation (CD) of nickel in the perovskite TlNiO3 is addressed from band theoretical computations within the augmented spherical wave (ASW) method of the respective ...Lire la suite >
The experimentally observed phenomenon of charge disproportionation (CD) of nickel in the perovskite TlNiO3 is addressed from band theoretical computations within the augmented spherical wave (ASW) method of the respective distorted orthorhombic and monoclinic structures...< Réduire
Mots clés en anglais
Charge disproportionation
DFT
ASW
LSDA
ECOV
Origine
Importé de halUnités de recherche