Strong effect of hydrogen order on magnetic Kitaev interactions in H${}_3$LiIr${}_2$O${}_6$

Abstract

Very recently a quantum liquid was reported to form in H${}_3$LiIr${}_2$O${}_6$, an iridate proposed to be a close realization of the Kitaev honeycomb model. To test this assertion we perform detailed quantum chemistry calculations to determine the magnetic interactions between Ir moments. We find that weakly bond dependent ferromagnetic Kitaev exchange dominates over other couplings, but still is substantially lower than in Na${}_2$IrO${}_3$. This reduction is caused by the peculiar position of the inter-layer species: removing hydrogen cations next to a Ir${}_2$O${}_2$ plaquette increases the Kitaev exchange by more than a factor of three on the corresponding Ir-Ir link. Consequently any lack of hydrogen order will have a drastic effect on the magnetic interactions and strongly promote spin disordering.

6 pages, 2 figures

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Cited by in corpus (37)

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• Thermodynamic and Transport Properties in Disordered Kitaev Models
• Role of Hydrogen in the spin-orbital-entangled quantum liquid candidate H${}_3$LiIr${}_2$O${}_6$
• Magnetic exchange interactions in monolayer CrI${}_3$ from many-body wavefunction calculations
• Single-site magnetic anisotropy governed by inter-layer cation charge imbalance in triangular-lattice AYbX${}_2$
• Functional renormalization group study of the Kitaev-$\Gamma$ model on the honeycomb lattice and emergent incommensurate magnetic correlations
• Novel chiral quantum spin liquids in Kitaev magnets
• Quantum Paraelectricity in the Kitaev Quantum-Spin-Liquid Candidates H${}_3$LiIr${}_2$O${}_6$ and D${}_3$LiIr${}_2$O${}_6$
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• Kitaev magnetism through the prism of lithium iridate
• Nearly itinerant electronic groundstate in the intercalated honeycomb iridate Ag${}_3$LiIr${}_2$O${}_6$
• Probing signatures of fractionalization in candidate quantum spin liquid Cu2IrO3 via anomalous Raman scattering
• Scattering Signatures of Bond-Dependent Magnetic Interactions
• Unusual spin dynamics in the low-temperature magnetically ordered state of Ag${}_3$LiIr${}_2$O${}_6$
• Momentum-independent magnetic excitation continuum in the honeycomb iridate H${}_3$LiIr${}_2$O${}_6$
• Quasimolecular electronic structure of the spin-liquid candidate Ba${}_3$InIr${}_2$O${}_9$
• Honeycomb oxide heterostructure: a new platform for Kitaev quantum spin liquid
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• Possible Quantum Paraelectric State in Kitaev Spin Liquid Candidate H${}_3$LiIr${}_2$O${}_6$
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• Evidences for the random singlet phase in a new honeycomb iridate SrIr${}_2$O${}_{6-\delta }$
• RIXS interferometry and the role of disorder in the quantum magnet Ba${}_3$Ti${}_{3-x}$Ir${}_x$O${}_9$
• Large off diagonal exchange couplings and spin liquid states in ${\mathbf{C}}_3$ symmetric iridates
• Pressure tuning of structure, magnetic frustration and carrier conduction in Kitaev spin liquid candidate Cu${}_2$IrO${}_3$: X-ray, Raman, magnetic susceptibility, resistivity and first-principles analysis
• Quantum many-body scars in spin-1 Kitaev chain with uniaxial single-ion anisotropy
• Role of disorder in the electronic and magnetic properties of Ag${}_3$LiIr${}_2$O${}_6$
• Quantum valence bond ice theory for proton-driven quantum spin-dipole liquids
• Dilution of the magnetic lattice in the Kitaev candidate $\alpha$-RuCl${}_3$ by Rh${}^{3+}$ doping
• Electronic excitations and spin interactions in chromium trihalides from embedded many-body wavefunctions
• Nesting instability of gapless U(1) spin liquids with spinon Fermi pockets in two dimensions