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arXiv · 1709.09469

Orthorhombic phase of La$_{0.5}$Bi$_{0.5}$NiO$_{3}$ studied by first principles

J. Kaczkowski·M. Pugaczowa-Michalska·A. Jezierski
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Abstract

The aim of presented first principles study of La$_{0.5}$Bi$_{0.5}$NiO$_{3}$ 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 3d and O 2p electrons are sufficiently strong that they reduce the electronic correlations in the La$_{0.5}$Bi$_{0.5}$NiO$_{3}$, making it a weakly correlated metal.

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J. Kaczkowski, M. Pugaczowa-Michalska, A. Jezierski. 2017-09-27. Orthorhombic phase of La$_{0.5}$Bi$_{0.5}$NiO$_{3}$ studied by first principles. https://doi.org/10.12693/aphyspola.133.408

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