Charge disproportionation in YNiO3 perovskite: An ab initio calculation

The electronic structure of YNiO3 is discussed theoretically via ab initio calculation based on density functional theory. It is concluded that Ni (I) and Ni (II) in the monoclinic P2 (sub 1)/n phase are in an inequivalent valence state, Ni (super 3-delta)+ and Ni (super 3+delta)+, respectively, according to the change of the intensities of both e (sub g)(super b) and t (sub 2g) bands in PDOS.