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

Abstract

Effects of the structural distortion associated with the $\mathrm{Os}{\mathrm{O}}_6$ octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the $5d^3$ compound NaOsO${}_3$ are investigated using the density functional theory (DFT) and within a three-orbital model. Comparison of the essential features of the DFT band structures with the three-orbital model for both the undistorted and distorted structures provides insight into the orbital and directional asymmetry in the electron hopping terms resulting from the structural distortion. The orbital mixing terms obtained in the transformed hopping Hamiltonian resulting from the octahedral rotations are shown to account for the fine features in the DFT band structure. Staggered magnetization and the magnetic character of states near the Fermi energy indicate weak coupling behavior.

26 pages, 9 figures

References in corpus (5)

• Magnetically driven metal-insulator transition in NaOsO3
• The frustrated FCC antiferromagnet Ba2YOsO6: structural characterization, magnetic properties and neutron scattering studies
• Electronic structure and magnetic properties of NaOsO${}_3$
• Structural and Correlation Effects in the Itinerant Insulating Antiferromagnetic Perovskite NaOsO3
• Magnetic excitations in a three-orbital model for the strongly spin-orbit coupled iridates: Effect of mixing between the J=1/2 and 3/2 sectors

Cited by in corpus (6)

• Electronic structure and optical properties of Sr${}_2$IrO${}_4$ under epitaxial strain
• Exploration of trivial and non-trivial electronic phases and of collinear and non-collinear magnetic phases in low-spin d${}^5$ perovskites
• On the connection between magnetic interactions and the spin-wave gap of the insulating phase of NaOsO${}_3$
• Spin-orbit coupling induced magnetic anisotropy and large spin wave gap in $\mathrm{NaOs}{\mathrm{O}}_3$
• Coupled spin-orbital fluctuations in a three orbital model for $4d$ and $5d$ oxides with electron fillings $n=3,4,5$ -- Application to $\mathrm{NaOs}{\mathrm{O}}_3$, $\mathrm{C}{\mathrm{a}}_2\mathrm{Ru}{\mathrm{O}}_4$, and $\mathrm{S}{\mathrm{r}}_2\mathrm{Ir}{\mathrm{O}}_4$
• Altermagnetism and Weak Magnetism in the Insulating Distorted Perovskite Antiferromagnet NaOsO${}_3$