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Predominance of the Kitaev interaction in a three-dimensional honeycomb iridate: from ab-initio to spin model
The recently discovered three-dimensional hyperhoneycomb iridate,
-LiIrO, 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,
=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 -LiIrO may be the closest among known
materials to the Kitaev spin liquid regime.Comment: 9 pages, 6 figures, 2 table
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