Electronic structure and magnetic properties of NaOsO$_{3}$
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.
Keywords
Cite
@article{arxiv.1205.0740,
title = {Electronic structure and magnetic properties of NaOsO$_{3}$},
author = {Yongping Du and Xiangang Wan and Li Sheng and Jinming Dong and Sergey Y. Savrasov},
journal= {arXiv preprint arXiv:1205.0740},
year = {2012}
}
Comments
accepted by PRB