Osmates on the verge of a Hund's-Mott transition: The different fates of NaOsO${}_3$ and LiOsO${}_3$

Abstract

We clarify the origin of the strikingly different spectroscopic properties of the chemically similar compounds NaOsO${}_3$ and LiOsO${}_3$. Our first-principle many-body analysis demonstrates that the highly sensitive physics of these two materials is controlled by their proximity to an adjacent Hund's-Mott insulating phase. In mildly correlated $5d$ oxides, this physics is triggered by the {\sl cooperative} action of intraorbital repulsion and Hund's exchange in half-filled $t_{2g}$ outer-shells. Small material-specific details hence result in an extremely sharp change of the electronic mobility, explaining the surprisingly different properties of the paramagnetic high-temperature phases of the two compounds.

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• BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling
• Switching between Mott-Hubbard and Hund physics in moiré quantum simulators
• Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to $d^4$ perovskites
• Comparative analysis of methods for calculating Hubbard parameters using cRPA
• Origin of misleading convergence in self-consistent many-electron theories: Fundamental aspects and practical implications
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