Abstract
Electronic structures of NdNiO 3 and YNiO 3 are calculated by using the LSDA+U method with rotational invariance. No orbital order on Ni sites is observed in the calculations for the two systems. Different types of charge ordering are found in the two systems. In a small distorted system NdNiO 3 , all nickel ions are trivalent, while oxygen sites show charge ordering and spin density polarization in the energy range of Ni e g σ * band. In a large distorted system YNiO 3 , charge disproportionation occurs. Therefore, the charge ordering stabilizes the asymmetry of the arrangement of Ni magnetic moments in both systems.
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