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2018 | 133 | 3 | 408-410
Article title

Orthorhombic Phase of La_{0.5}Bi_{0.5}NiO₃ Studied by First Principles

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EN
Abstracts
EN
The aim of presented first principles study of La_{0.5}Bi_{0.5}NiO₃ 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 La_{0.5}Bi_{0.5}NiO₃, making it a weakly correlated metal.
Keywords
Year
Volume
133
Issue
3
Pages
408-410
Physical description
Dates
published
2018-03
References
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv133n3p021kz
Identifiers
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