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

TL;DR

This first principles study investigates the electronic structure of orthorhombic La$_{0.5}$Bi$_{0.5}$NiO$_{3}$, revealing its metallicity and magnetism are driven by Ni 3d and O 2p hybridization, with correlation effects being weak due to screening.

Contribution

The paper provides a detailed analysis of the electronic structure of La$_{0.5}$Bi$_{0.5}$NiO$_{3}$ using various computational methods, highlighting the importance of hybridization and correlation effects.

Findings

La$_{0.5}$Bi$_{0.5}$NiO$_{3}$ is a weakly correlated metal.

LSDA results agree well with experimental data.

Hybridization between Ni 3d and O 2p drives metallicity and magnetism.

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.