Spin-orbit excitation energies, anisotropic exchange, and magnetic phases of honeycomb RuCl3

Abstract

Using quantum chemistry calculations we shed fresh light on the electronic structure and magnetic properties of RuCl3, a proposed realization of the honeycomb Kitaev spin model. It is found that the nearest-neighbor Kitaev exchange K is weaker than in 5d5 Ir oxides but still larger than other effective spin couplings. The electronic-structure computations also indicate a ferromagnetic K in the halide, which is supported by a detailed analysis of the field-dependent magnetization. From exact-diagonalization calculations for extended Kitaev-Heisenberg Hamiltonians we additionally find that a transition from zigzag order to a spin-liquid ground state can be induced in RuCl3 with external magnetic field.

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Cited by in corpus (199)

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• Evidence for a Field-induced Quantum Spin Liquid in $\alpha$-RuCl${}_3$
• Excitations in the field-induced quantum spin liquid state of alpha-RuCl3
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• Hunting Majorana Fermions in Kitaev Magnets
• Phase Diagram of $\alpha$-RuCl${}_3$ in an in-plane Magnetic Field
• Orbital effects in solids: basics, recent progress and opportunities
• Gapless Spin Excitations in the Field-Induced Quantum Spin Liquid Phase of alpha-RuCl3
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• Microscopic mechanism for higher-spin Kitaev model
• Probing $\alpha$-RuCl${}_3$ Beyond Magnetic Order: Effects of Temperature and Magnetic Field
• Dynamics of the Kitaev-Heisenberg Model
• Observation of two types of anyons in the Kitaev honeycomb magnet
• Relation between Kitaev magnetism and structure in $\alpha$-RuCl${}_3$
• Ferromagnetic Kitaev interaction and the origin of large magnetic anisotropy in $\alpha$-RuCl${}_3$
• Theoretical investigation of the magnetic dynamics in $\alpha$-RuCl${}_3$
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• Comprehensive study of the dynamics of a classical Kitaev spin liquid
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• The range of non-Kitaev terms and fractional particles in RuCl${}_3$
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• Microscopic origin of magnetism in monolayer $3d$ transition metal dihalides
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• Spin-orbital entangled state and realization of Kitaev physics in 3d cobalt compounds: a progress report
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• Modified Curie-Weiss Law for $j_{\mathrm{eff}}$ Magnets
• Polarization-resolved Raman spectroscopy of α-RuCl3 and evidence of room temperature two-dimensional magnetic scattering
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• Observing spin fractionalization in the Kitaev spin liquid via temperature evolution of indirect resonant inelastic x-ray scattering
• Investigation of the magnetoelastic coupling anisotropy in the Kitaev material $\alpha$-RuCl${}_3$
• Heavy-mass magnetic modes in pyrochlore iridates due to dominant Dzyaloshinskii-Moriya interaction
• Nonequilibrium Majorana Dynamics by Quenching a Magnetic Field in Kitaev Spin Liquids
• Trigonal Symmetry Breaking and its Electronic Effects in Two-Dimensional Dihalides and Trihalides
• Mechanism for subgap optical conductivity in honeycomb Kitaev materials
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• Susceptibility anisotropy and its disorder evolution in models for Kitaev materials
• Multiple Spin-Orbit Excitons and the Electronic Structure of $\alpha$-RuCl${}_3$
• Theory of electronic magnetoelectric coupling in $d^5$ Mott insulators
• Scattering Signatures of Bond-Dependent Magnetic Interactions
• Signatures of fractional statistics in nonlinear pump-probe spectroscopy
• Ground-state phase diagram of the Kitaev-Heisenberg model on a kagome lattice
• Magnetoelectric generation of a Majorana-Fermi surface in Kitaev's honeycomb model
• Lattice dynamics and electronic excitations in a large family of lacunar spinels with a breathing pyrochlore lattice structure
• Machine-Learned Phase Diagrams of Generalized Kitaev Honeycomb Magnets
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• Electric-field control of magnetic anisotropies: applications to Kitaev spin liquids and topological spin textures
• NaRuO${}_2$: Kitaev-Heisenberg exchange in triangular-lattice setting
• Low temperature enhancement of ferromagnetic Kitaev correlations in α-RuCl3
• Spin liquid in twisted homobilayers group-VI gichalcogenides
• Spin wave theory of one-dimensional generalized Kitaev model
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• Neutron spectroscopy evidence for a possible magnetic-field-induced gapless quantum-spin-liquid phase in a Kitaev material $\alpha$-RuCl${}_3$
• Magnetic Excitations and Interactions in the Kitaev Hyperhoneycomb Iridate $\beta$-Li${}_2$IrO${}_3$
• Disorder effects in the Kitaev-Heisenberg model
• Feasibility of Kitaev quantum spin liquids in ultracold polar molecules
• Large off diagonal exchange couplings and spin liquid states in ${\mathbf{C}}_3$ symmetric iridates
• Contrasting electronic states of RuI3 and RuCl3
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• First-principles study of bulk stacking, $J_{\mathrm{eff}}$ picture, magnetic Hamiltonian, $g$ factors, and structural distortions of $\alpha$-RuCl${}_3$
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• Quantum entanglement of XY-type spin dimers in Shastry-Sutherland lattice
• Scale-invariant magnetic anisotropy in $\alpha$-RuCl${}_3$: A quantum Monte Carlo study
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• Anomalous and Anisotropic Nonlinear Susceptibility in the Proximate Kitaev Magnet $\alpha$-RuCl${}_3$
• The field-angle anisotropy of proximate Kitaev systems under an in-plane magnetic field
• Nesting instability of gapless U(1) spin liquids with spinon Fermi pockets in two dimensions
• Relevance of on-site and intersite Coulomb interactions in the Kitaev-Heisenberg magnet Na${}_3$Co${}_2$SbO${}_6$
• Magnetic field effects on the Kitaev model coupled to environment
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• More bridging ligands activate direct exchange: the case of anisotropic Kitaev effective magnetic interactions
• Ground state of the staggered Heisenberg-$\Gamma$ honeycomb model in a magnetic field
• Magnetotropic Response in Ruthenium Chloride
• Direct Evidence for Fermi Statistics from Proximity to the Kitaev Spin Liquid in RuCl3