Approach of charge disproportionation in the perovskite oxide TlNiO3 from ab initio electronic structures

Samir F. Matar (1) , Gérard Demazeau (1) , Igor Presniakov (2)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Chair of Radiochemistry, Department of Chemistry

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...

Mots clés: Charge disproportionation; DFT; ASW; LSDA; ECOV

Domaines: Matériaux

Samir F. Matar, Gérard Demazeau, Igor Presniakov. Approach of charge disproportionation in the perovskite oxide TlNiO3 from ab initio electronic structures. Solid State Sciences, 2004, 6 (8), pp.777-782. ⟨10.1016/j.solidstatesciences.2004.03.039⟩. ⟨hal-00149740⟩