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1. Charge disproportionation in YNiO3 perovskite: An ab initio calculation

Author

Xiaoguang Xu, Xing Meng, Chunzhong Wang, Feng Wu, and Gang Chen

Subjects
Chemistry, Physical and theoretical -- Research, Charge transfer -- Research, Rare earth metals -- Research, Rare earth metals -- Electric properties, Chemicals, plastics and rubber industries
Abstract

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.

Published
2004

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