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.

accepted by PRB

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Cited by in corpus (6)

• Magnetically driven metal-insulator transition in NaOsO3
• Dual nature of the ferroelectric and metallic state in LiOsO${}_3$
• Metallic ferroelectricity induced by anisotropic unscreened coulomb interaction in LiOsO3
• Structural and Correlation Effects in the Itinerant Insulating Antiferromagnetic Perovskite NaOsO3
• Role of Square Planar Coordination in the Magnetic Properties of Na4IrO4
• First Principles Study of the Giant Magnetic Anisotropy Energy in Bulk Na4IrO4