Structural and Correlation Effects in the Itinerant Insulating Antiferromagnetic Perovskite NaOsO3

Abstract

The orthorhombic perovskite NaOsO3 undergoes a continuous metal-insulator transition (MIT), accompanied by antiferromagnetic (AFM) order at T_N=410 K, suggested to be an example of the rare Slater (itinerant) MIT. We study this system using ab initio and related methods, focusing on the origin and nature of magnetic ordering and the MIT. The rotation and tilting of OsO6 octahedra in the GdFeO3 structure result in moderate narrowing the band width of the t_{2g} manifold, but sufficient to induce flattening of bands and AFM order within the local spin density approximation (LSDA), where it remains metallic but with a deep pseudogap. Including on-site Coulomb repulsion U, at U_c ~2 eV a MIT occurs only in the AFM state. Effects of spin-orbit coupling (SOC) on the band structure seem minor as expected for a half-filled $t_{2g}^3$ shell, but SOC doubles the critical value U_c necessary to open a gap and also leads to large magnetocrystalline energy differences in spite of normal orbital moments no greater than 0.1${\mu }_B$. Our results are consistent with a Slater MIT driven by magnetic order, induced by a combination of structurally-induced band narrowing and moderate Coulomb repulsion, with SOC necessary for a full picture. Strong p-d hybridization reduces the moment, and when bootstrapped by the reduced Hund's rule coupling (proportional to the moment) gives a calculated moment of ~1 ${\mu }_B$, consistent with the observed moment and only a third of the formal $d^3$ value. We raise and discuss one important question: since this AFM ordering is at q=0 (in the 20 atom cell) where nesting is a moot issue, what is the microscopic driving force for ordering and the accompanying MIT?

9 pages

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• Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO${}_3$
• Infrared evidence of a Slater metal-insulator transition in NaOsO3
• Interplay between Spin-Orbit Coupling and Strong Correlation Effects: Comparison of Three Osmate Double Perovskites: Ba${}_{2}A$OsO${}_6$ ($A=$Na, Ca, Y)
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• Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO${}_3$ and NaOsO${}_3$
• Calculated g-factors of 5d double perovskites Ba2NaOsO6 and Ba2YOsO6
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• 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
• 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
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• 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${}_3$
• 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${}_3$