Charge and Spin Order in RNiO_3 (R=Nd, Y) by LSDA+U Method(Condensed Matter : Electronic Structure, Electrical, Mgagnetic and Optical Properties)

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概要

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• 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.

• 社団法人日本物理学会の論文
• 2002-05-15

著者

• YAMAMOTO Susumu

  Department of Hygiene, Faculty of Medicine, Kagoshima University

• Fujiwara Takeo

  Department Of Applied Physics The University Of Tokyo

• Fujiwara Takeo

  Department Of Applied Physics Faculty Of Engineereing University Of Tokyo

• Yamamoto Susumu

  Department Of Analytical Chemistry Faculty Of Pharmaceutical Sciences Niigata University Of Pharmacy

• Yamamoto Susumu

  Department Of Applied Physics University Of Tokyo

• Fujikawa Takeo

  Department of Applied Physics, University of Tokyo

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