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arXiv:1308.6592 · Physical Review B

Heisenberg-Kitaev model on the hyperhoneycomb lattice

Eric Kin-Ho Lee, Robert Schaffer, Subhro Bhattacharjee, Yong Baek Kim

Published Jan 13, 2014• 99 citations
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Abstract

Motivated by recent experiments on $\ensuremath{\beta}$-Li${}_{2}$IrO${}_{3}$, we study the phase diagram of the Heisenberg-Kitaev model on a three-dimensional lattice of tricoordinated Ir${}^{4+}$, dubbed the hyperhoneycomb lattice. The lattice geometry of this material, along with Ir${}^{4+}$ ions carrying ${J}_{\mathrm{eff}}=1/2$ moments, suggests that the Heisenberg-Kitaev model may effectively capture the low-energy spin-physics of the system in the strong-coupling limit. Using a combination of semiclassical analysis, exact solution, and slave-fermion mean-field theory, we find, in addition to the spin liquid, four different magnetically ordered phases depending on the parameter regime. All four magnetic phases---the N\'eel, the polarized ferromagnet, the skew-stripy, and the skew-zig-zag---have collinear spin ordering. The three-dimensional ${Z}_{2}$ spin liquid, which extends over an extended parameter regime around the exactly solvable Kitaev point, has a gapless Majorana mode with a deformed Fermi circle (codimensions, ${d}_{c}=2$). We discuss the effect of the magnetic field and finite temperature on different phases that may be relevant for future experiments.

DOI
10.1103/physrevb.89.045117

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•Feb 8, 2012•0 citations
Motivated by recent experiments on \ensuremathβ\ensuremath{\beta}\ensuremathβ-Li2{}_{2}2​IrO3{}_{3}3​, we study the phase diagram of the Heisenberg-Kitaev model on a three-dimensional lattice of tricoordinated Ir4+{}^{4+}4+, dubbed the hyperhoneycomb lattice. The lattice geometry of this material, along with Ir4+{}^{4+}4+ ions carrying Jeff=1/2{J}_{\mathrm{eff}}=1/2Jeff​=1/2 moments, suggests that the Heisenberg-Kitaev model may effectively capture the low-energy spin-physics of the system in the strong-coupling limit. Using a combination of semiclassical analysis, exact solution, and slave-fermion mean-field theory, we find, in addition to the spin liquid, four different magnetically ordered phases depending on the parameter regime. All four magnetic phases---the N'eel, the polarized ferromagnet, the skew-stripy, and the skew-zig-zag---have collinear spin ordering. The three-dimensional Z2{Z}_{2}Z2​ spin liquid, which extends over an extended parameter regime around the exactly solvable Kitaev point, has a gapless Majorana mode with a deformed Fermi circle (codimensions, dc=2{d}_{c}=2dc​=2). We discuss the effect of the magnetic field and finite temperature on different phases that may be relevant for future experiments.
The Kitaev model, which hosts a quantum spin liquid (QSL) in the ground state, was originally defined on a two-dimensional honeycomb lattice, but can be straightforwardly extended to any tricoordinate lattices in any spatial dimensions. In particular, the three-dimensional (3D) extensions are of interest as a realization of 3D QSLs, and some materials like βββ-Li2_{2}2​IrO3_{3}3​, γγγ-Li2_22​IrO3_33​, and βββ-ZnIrO3_{3}3​ were proposed for the candidates. However, the phase diagrams of the models for those candidates have not been fully elucidated, mainly due to the limitation of numerical methods for 3D frustrated quantum spin systems. Here we study the Kitaev-Heisenberg model defined on a 3D hyperhoneycomb lattice, by using the pseudofermion functional renormalization group method. We show that the ground-state phase diagram contains the QSL phases in the vicinities of the pristine ferromagnetic and antiferromagnetic Kitaev models, in addition to four magnetically ordered phases, similar to the two-dimensional honeycomb case. Our results respect the four-sublattice symmetry inherent in the model, which was violated in the previous study. Moreover, we also show how the phase diagram changes with the anisotropy in the interactions. The results provide a reference for the search of the hyperhoneycomb Kitaev materials.
Motivated by the recent synthesis of two insulating Li2IrO3{\mathrm{Li}}_{2}{\mathrm{IrO}}_{3}Li2​IrO3​ polymorphs, where Ir4+{\mathrm{Ir}}^{4+}Ir4+ Seff=1/2{S}_{\mathrm{eff}}=1/2Seff​=1/2 moments form 3D (``harmonic'') honeycomb structures with threefold coordination, we study magnetic Hamiltonians on the resulting $\ensuremath{\beta}\text{\ensuremath{-}}{\mathrm{Li}}_{2}{\mathrm{IrO}}_{3}$ hyperhoneycomb lattice and $\ensuremath{\gamma}\text{\ensuremath{-}}{\mathrm{Li}}_{2}{\mathrm{IrO}}_{3}$ stripyhoneycomb lattice. Experimentally measured magnetic susceptibilities suggest that Kitaev interactions, predicted for the ideal ${90}^{\ensuremath{\circ}}$ Ir-O-Ir bonds, are sizable in these materials. We first consider pure Kitaev interactions, which lead to an exactly soluble 3D quantum spin liquid (QSL) with emergent Majorana fermions and Z2{\mathrm{Z}}_{2}Z2​ flux loops. Unlike 2D QSLs, the 3D QSL is stable to finite temperature, with ${T}_{c}\ensuremath{\approx}|K|/100$. On including Heisenberg couplings, exact solubility is lost. However, by noting that the shortest closed loop $\ensuremath{\ell}$ is relatively large in these structures, we construct an $\ensuremath{\ell}\ensuremath{\rightarrow}\ensuremath{\infty}$ approximation by defining the model on the Bethe lattice. The phase diagram of the Kitaev-Heisenberg model on this lattice is obtained directly in the thermodynamic limit, using tensor network states and the infinite-system time-evolving-block-decimation (iTEBD) algorithm. Both magnetically ordered and gapped QSL phases are found, the latter being identified by an entanglement fingerprint.
The recently discovered three-dimensional hyperhoneycomb iridate, β -Li 2 IrO 3 , has raised hopes for the realization of the 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, , 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 β -Li 2 IrO 3 may be the closest among known materials to the Kitaev spin-liquid regime.
We study a spin model on honeycomb lattice with two types of Heisenberg exchange couplings, JJJ and $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{J}$, where JJJ is for the conventional spin and $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{J}$ is for rotated spin. When J=0J=0J=0, the system is either in a stripy antiferromagnetic order ($\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{J}<0$, ferromagnetic for rotated spin) or a zigzag antiferromagnetic order ($\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{J}>0$, antiferromagnetic for rotated spin). The competition between two ferromagnetic orders or between two antiferromagnetic orders induces Kitaev's spin liquid phase, characterized by the exactly solvable Kitaev model ($J=\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{J}$). Our model can be applied to layered Mott insulators AAA2{}_{2}2​IrO3{}_{3}3​ (A=LiA=\text{Li}A=Li, Na). For a monolayer of Li2{}_{2}2​IrO3{}_{3}3​, we show that it is possible to tune the controlling parameter into the Kitaev spin liquid regime by a link-dependent Rashba spin-orbital coupling.
In recent years, several magnetic Mott insulators with strong spin-orbit coupling were suggested to be proximate to the Kitaev quantum spin liquid, whose one of the most exciting features is the fractionalization of spin excitations into itinerant Majorana fermions and static Z2 fluxes. Unfortunately, the ground states of these systems cannot be easily captured by experiment, remaining featureless to conventional local probes. Here, we propose to study the signatures of fractionalized excitations by exploiting their coupling to the lattice vibrations, dubbed magnetoelastic coupling, which arises from the fact that the interaction between spins depends on the relative distance between them. We argue that the magnetoelastic coupling can lead to the distinct modification of the phonon dynamics, which can be observed by measuring renormalized phonon spectrum, the sound attenuation, and the phonon Hall viscosity. This makes the phonon dynamics a promising tool for the characterization and identification of quantum spin liquid phases. In this work, we focus on the magnetoelastic effects in the three-dimensional Kitaev model realized on the hyperhoneycomb lattice. The hyperhoneycomb Kitaev spin liquid is particularly interesting since the strong Kitaev interaction was observed in the Kitaev magnet β-Li2IrO3, for which the spin-orbit entangled Jeff = 1/2 moments of iridium ions form precisely the hyperhoneycomb lattice.
Tuning into the Kitaev spin liquid phase from a new perspective in Li2_22​IrO3_33​
We study a spin model on honeycomb lattice with two types of Heisenberg exchange couplings, JJJ and J~\tilde JJ~, where JJJ is for the conventional spin and and J~\tilde JJ~ for rotated spin. When J~=0\tilde J=0J~=0, this is the conventional Heisenberg model. When J=0, the system is either in a stripy antiferromagnetic order(J~0\tilde J 0J~0, antiferromagnetic for rotated spin). The competition between two ferromagnetic orders or two antiferromagnetic orders induces Kitaev's spin liquid phase characterized by the exactly solvable Kitaev model (J=J~J=\tilde JJ=J~). Our model can be applied to layered Mott insulators A2_22​IrO3_33​ (A=Li, Na). For a monolayer of Li2_22​IrO3_33​, we show that it is possible to tune the controlling parameter into the Kitaev spin liquid regime by a link-dependent Rashba spin-orbital coupling.