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Electronic structure of NdNiO3 and YNiO3 are calculated by using LSDA+Umethod with rotational invariance. No orbital order on Ni sites is observed inboth systems but different charge orderings. In a small distorting systemNdNiO3, all Ni ions are trivalent and oxygen sites have a particular ordering,both in charge and orbital. In a large distorting system YNiO3, the chargedisproportionation occurs. The charge ordering stabilizes the asymmetry of thearrangement of the local magnetic moments around each nickel site without theJahn-Teller distortion in both systems. The charge compensation occurs in thelocal projected density of states, which are discussed in details.Comment: 4 pages, 4 figure

Charge and Spin Order in RNiO3(R=Nd, Y) by LSDA+U Method

Charge and Spin Order in RNiO₃(R=Nd, Y) by LSDA+U Method