Fingerprints of Spin-Orbital Physics in Crystalline O2
I. V. Solovyev
Abstract
The alkali hyperoxide KO2 is a molecular analog of strongly-correlated systems, comprising of orbitally degenerate magnetic O2- ions. Using first-principles electronic structure calculations, we set up an effective spin-orbital model for the low-energy molecular orbitals and argue that many anomalous properties of KO2 replicate the status of its orbital system in various temperature regimes.
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