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.

arXiv commentaccepted by PRB

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Cited by in corpus (28)

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• Metallic ferroelectricity induced by anisotropic unscreened coulomb interaction in LiOsO3
• Effect of Spin-Orbit Interaction on (4d)^3- and (5d)^3 -Based Transition-Metal Oxides
• First-principle study of octahedral tilting and Ferroelectric like transition in metallic LiOsO3
• Anomalous Hall effect in antiferromagnetic perovskites
• Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO${}_3$
• Structural and Correlation Effects in the Itinerant Insulating Antiferromagnetic Perovskite NaOsO3
• Infrared evidence of a Slater metal-insulator transition in NaOsO3
• Strongly Gapped Spin-Wave Excitation in the Insulating Phase of NaOsO3
• Magnetic interactions and possible structural distortion in kagome FeGe from first-principles study and symmetry analysis
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• Crossover from itinerant to localized magnetic excitations through the metal-insulator transition in NaOsO${}_{\text{3}}$
• Role of Square Planar Coordination in the Magnetic Properties of Na4IrO4
• Half metallic ferromagnetism in tri-layered perovskites Sr${}_4$T${}_3$O${}_{10}$ (T=Co, Rh)
• Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl${}_2$ and OsOCl${}_2$
• First Principles Study of the Giant Magnetic Anisotropy Energy in Bulk Na4IrO4
• Direct observation of electron density reconstruction at the metal-insulator transition in NaOsO3
• Anisotropic Hole Drift Velocity in 4H-SiC
• Effects of the structural distortion on the electronic band structure of {\boldmath $\mathrm{NaOs}{\mathrm{O}}_3$} studied within density functional theory and a three-orbital model
• Spin and orbital dynamics through the metal-to-insulator transition in Cd${}_2$Os${}_2$O${}_7$ probed with high-resolution RIXS
• On the connection between magnetic interactions and the spin-wave gap of the insulating phase of NaOsO${}_3$
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• Altermagnetism and Weak Magnetism in the Insulating Distorted Perovskite Antiferromagnet NaOsO${}_3$