Charge and orbital order in RNiO3 (R=Nd,Y) by LSDA+U method

Abstract

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