Approach of charge disproportionation in the perovskite oxide TlNiO3 from ab initio electronic structures
Language
en
Article de revue
This item was published in
Solid State Sciences. 2004, vol. 6, n° 8, p. 777-782
Elsevier
English Abstract
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 ...Read more >
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...Read less <
English Keywords
Charge disproportionation
DFT
ASW
LSDA
ECOV
Origin
Hal imported