Orthorhombic Phase of La0.5Bi0.5NiO3 Studied by First Principles

J. Kaczkowski, M. Pugaczowa-Michalska and A. Jezierski Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

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The aim of presented first principles study of La0.5Bi0.5NiO3 is to investigate electronic structure of orthorhombic phase Pbnm. The calculations show that metallicity and magnetism of the system are strongly related with hybridization between Ni 3d and O 2p. To improve the quality of the electronic structure description of the system, especially the treatment of correlation for the Ni 3d, we employ GGA, LDA, and GGA+U, LDA+U. The LSDA results give good agreement with experiment. Thus, the screening effects originating from the hybridized Ni 3d and O 2p electrons are sufficiently strong that they reduce the electronic correlations in the La0.5Bi0.5NiO3, making it a weakly correlated metal.

DOI: 10.12693/APhysPolA.133.408 PACS numbers: 71.15.Mb, 71.20.-b, 71.20.Nr, 77.84.Bw