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

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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.
4 pages, 4 figures

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Strongly Correlated Electrons

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http://salesiana.dossiersoluciones.com/handle/123456789/143622

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0105010
 http://arxiv.org/abs/cond-mat/0105010
 J. Phys. Soc. Jpn., 71, 1226-1229 (2002)
 doi:10.1143/JPSJ.71.1226

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arXiv