Electronic structure and magnetic properties of NaOsO$_{3}$

TL;DR

This study uses first-principles calculations to explore how Coulomb interaction, spin-orbit coupling, and magnetic order influence the electronic and magnetic properties of NaOsO3, especially its metal-insulator transition.

Contribution

It reveals that Coulomb interaction and magnetic configuration are key to the insulating state, while spin-orbit coupling has a minor effect, providing new insights into NaOsO3's electronic behavior.

Findings

Coulomb interaction significantly affects the band structure.

Magnetic configuration determines the insulating behavior.

Spin-orbit coupling has a small impact on properties.

Abstract

A comprehensive investigation of the electronic and magnetic properties of NaOsO3 has been made using the first principle calculations, in order to understand the importance of Coulomb interaction, spin-orbit coupling and magnetic order in its temperature-induced and magnetic-related metal-insulator transition. It is found that its electronic structure near the Fermi energy is dominated by strongly hybridized Os 5d and O 2p states. Despite of the large strength of spin-orbit coupling, it has only small effect on the electronic and magnetic properties of NaOsO3. On the other hand, the on-site Coulomb repulsion affects the band structure significantly, but, a reasonable U alone cannot open a band gap. Its magnetism is itinerant, and the magnetic configuration plays an important role in determining the electronic structure. Its ground state is of a G-type antiferromagnet, and it is the combined effect of U and magnetic configuration that results in the insulating behavior of NaOsO3.