Fingerprints of Spin-Orbital Physics in Crystalline O${}_2$

Abstract

The alkali hyperoxide KO${}_2$ is a molecular analog of strongly-correlated systems, comprising of orbitally degenerate magnetic O${}_2^{-}$ ions. Using first-principles electronic structure calculations, we set up an effective spin-orbital model for the low-energy \textit{molecular} orbitals and argue that many anomalous properties of KO${}_2$ replicate the status of its orbital system in various temperature regimes.

4 pages, 2 figures, 1 table

References in corpus (2)

• Lattice Distortion and Magnetism of 3d-$t_{2g}$ Perovskite Oxides
• Construction of Wannier functions from localized atomic-like orbitals

Cited by in corpus (12)

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• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Origin of monoclinic distortion and its impact on the electronic properties in KO${}_2$
• Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
• Correlation-driven metal-insulator transition in unconventional magnetic metal superoxides
• Spin-gap formation due to spin-Peierls instability in $\pi$-orbital-ordered NaO${}_2$
• Evolution of Spin-Orbital Entanglement with Increasing Ising Spin-Orbit Coupling
• Spin-Orbital Ordering in Alkali Superoxides
• The crystal and magnetic structure of cesium superoxide
• Orbital liquid in the $e_g$ orbital Hubbard model in $d=\infty$ dimensions