Predominance of the Kitaev interaction in a three-dimensional honeycomb iridate: from ab-initio to spin model

Abstract

The recently discovered three-dimensional hyperhoneycomb iridate, $\beta$-Li${}_2$IrO${}_3$, has raised hopes for the realization of dominant Kitaev interaction between spin-orbit entangled local moments due to its near-ideal lattice structure. If true, this material may lie close to the sought-after quantum spin liquid phase in three dimensions. Utilizing ab-initio electronic structure calculations, we first show that the spin-orbit entangled basis, $j_{\mathrm{eff}}$=1/2, correctly captures the low energy electronic structure. The effective spin model derived in the strong coupling limit supplemented by the ab-initio results is shown to be dominated by the Kitaev interaction. We demonstrated that the possible range of parameters is consistent with a non-coplanar spiral magnetic order found in a recent experiment. All of these analyses suggest that $\beta$-Li${}_2$IrO${}_3$ may be the closest among known materials to the Kitaev spin liquid regime.

9 pages, 6 figures, 2 tables

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• Recent progress on correlated electron systems with strong spin-orbit coupling
• Classical spin liquid instability driven by off-diagonal exchange in strong spin-orbit magnets
• Beyond Kitaev physics in strong spin-orbit coupled magnets
• Incipient and well-developed entropy plateaus in spin-S Kitaev models
• Kitaev-like honeycomb magnets: Global phase behavior and emergent effective models
• Pressure-tuning of bond-directional exchange interactions and magnetic frustration in hyperhoneycomb iridate $\beta$-$\mathrm{L}{\mathrm{i}}_2\mathrm{Ir}{\mathrm{O}}_3$
• Two iridates, two models, two approaches: a comparative study on magnetism in 3D honeycomb materials
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• Revealing frustrated local moment model for pressurized hyperhoneycomb iridate: paving a way toward quantum spin liquid
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• Majorana spectroscopy of 3D Kitaev spin-liquids
• Pressure-induced structural dimerization in the hyperhoneycomb iridate $\beta$-Li${}_2$IrO${}_3$ at low temperatures
• Anisotropic temperature-field phase diagram of single-crystalline $\beta$-Li${}_2$IrO${}_3$: magnetization, specific heat, and ${}^7$Li NMR study
• Counter-rotating spiral order in three dimensional iridates: signature of hidden symmetry in Kitaev-$\Gamma$ model
• Anisotropy as a diagnostic test for distinct tensor network wavefunctions of integer and half-integer spin Kitaev quantum spin liquids
• Raman scattering in correlated thin films as a probe of chargeless surface states
• Classification and properties of quantum spin liquids on the hyperhoneycomb lattice
• Field evolution of low-energy excitations in the hyperhoneycomb magnet $\beta$-Li${}_2$IrO${}_3$
• Contrasting electronic states of RuI3 and RuCl3
• Lattice dynamics and structural transition of the hyperhoneycomb iridate $\beta$-Li${}_2$IrO${}_3$ investigated by high-pressure Raman scattering
• Symmetry-protected topological magnons in three dimensional Kitaev materials
• Active orbital degree of freedom and potential spin-orbit-entangled moments in Kitaev magnet candidate BaCo${}_2$(AsO${}_4$)${}_2$
• Topological nodal superconducting phases and topological phase transition in the hyperhoneycomb lattice
• From chiral d-wave to nodal line superconductivity in the harmonic honeycomb lattices
• Field-Induced Ordered Phases in Anisotropic Spin-1/2 Kitaev Chains
• Non-Loudon-Fleury Raman scattering in spin-orbit coupled Mott insulators
• Collapse of susceptibility and non-trivial spin dynamics in the hyper-honeycomb magnet $\beta$-Li${}_2$IrO${}_3$ under high pressure