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We study a Dirac-Harper model for moiré bilayer superlattices where layer antisymmetric strain periodically modulates the interlayer coupling between two honeycomb lattices in one spatial dimension. Discrete and continuum formulations of this model are analyzed. For a sufficiently long moiré period we find low-energy spectra that host a manifold of weakly dispersive bands arising from a hierarchy of momentum and position-dependent mass inversions. We analyze their charge distributions, mode count, and valley coherence using exact symmetries of the lattice model and approximate symmetries of a four-flavor version of the Jackiw-Rebbi one-dimensional solution. [ABSTRACT FROM AUTHOR]

We present comprehensive electron spin resonance (ESR) studies of in-plane oriented single crystals of α-RuCl3, a quasi-two-dimensional material with honeycomb structure, focusing on its high-field spin dynamics. The measurements were performed in magnetic fields up to 16 T, applied along the [110] and [100] directions. Several ESR modes were detected. Combining our findings with recent inelastic neutron- and Raman-scattering data, we identified most of the observed excitations. Most importantly, we show that the low-temperature ESR response beyond the boundary of the magnetically ordered region is dominated by single- and two-particle processes with magnons as elementary excitations. The peculiarities of the excitation spectrum in the vicinity of the critical field are discussed. [ABSTRACT FROM AUTHOR]

We report results on solving a long outstanding problem--whether the two-dimensional spin-3/2 antiferromagnetic valence-bond model of Affleck, Kennedy, Lieb, and Tasaki (AKLT) possesses a nonzero gap above its ground state. We exploit a relation between the anticommutator and sum of two projectors and apply it to ground-space projectors on regions of the honeycomb lattice. After analytically reducing the complexity of the resultant problem, we are able to use a standard Lanczos method to establish the existence of a nonzero gap. This approach is also successfully applied to spin-3/2 AKLT models on other degree-3 semiregular tilings, namely, the square-octagon, star, and cross lattices, where the complexity is low enough that exact diagonalization can be used instead. In addition, we close the previously open cases of hybrid AKLT models on the singly decorated honeycomb and singly decorated square lattices. [ABSTRACT FROM AUTHOR]

The Rashba effect is fundamental to the physics of two-dimensional electron systems and underlies a variety of spintronic phenomena. It has been proposed that the formation of Rashba-type spin splittings originates microscopically from the existence of orbital angular momentum (OAM) in the Bloch wave functions. Here, we present detailed experimental evidence for this OAM-based origin of the Rashba effect by angle-resolved photoemission (ARPES) and two-photon photoemission experiments for a monolayer AgTe on Ag(111). Using quantitative low-energy electron diffraction analysis, we determine the structural parameters and the stacking of the honeycomb overlayer with picometer precision. Based on an orbital-symmetry analysis in ARPES and supported by first-principles calculations, we unequivocally relate the presence and absence of Rashba-type spin splittings in different bands of AgTe to the existence of OAM. [ABSTRACT FROM AUTHOR]

We propose a new principle to realize flatbands which are robust in real materials, based on a network superstructure of one-dimensional segments. This mechanism is naturally realized in the nearly commensurate charge-density wave of 1T-TaS2 with the honeycomb network of conducting domain walls, and the resulting flatband can naturally explain the enhanced superconductivity. We also show that corner states, which are a hallmark of the higher-order topological insulators, appear in the network superstructure. [ABSTRACT FROM AUTHOR]

Phase transitions, compensation phenomenon, and magnetization of a ferroferrimagnetic ternary alloy ABρC1-ρ composed of three different kinds of magnetic ions A, B, and C with the spin magnitudes 1/2, 1, and 3/2 are examined within the framework of a mixed-spin Ising model on a honeycomb lattice with a selective annealed site disorder on one of its two sublattices. It is supposed that the first sublattice of a bipartite honeycomb lattice is formed by the spin-1/2 magnetic ions, while the sites of the second sublattice are randomly occupied either by the spin-1 magnetic ions with a probability ρ or the spin-3/2 magnetic ions with a probability 1-ρ, both being subject to a uniaxial single-ion anisotropy. The model under investigation can be exactly mapped into an effective spin-1/2 Ising model on a triangular lattice through the generalized star-triangle transformation. For a specific concentration of the spin-1 (spin-3/2) magnetic ions, it is shown that the ferroferrimagnetic version of the studied model may display a compensation temperature at which the total magnetization vanishes below a critical temperature. The critical temperature strikingly may also become independent of the concentration of the randomly mixed spin-1 and spin-3/2 magnetic ions for a specific value of a uniaxial single-ion anisotropy. The spontaneous magnetic order may be notably restored at finite temperatures through the order-by-disorder mechanism above a disordered ground state, which results in an anomalous temperature dependence of the total magnetization with double reentrant phase transitions. [ABSTRACT FROM AUTHOR]

Kitaev magnets are materials with bond-dependent Ising interactions between localized spins on a honeycomb lattice. Such interactions could lead to a quantum spin-liquid (QSL) ground state at zero temperature. Recent theoretical studies suggest two potential signatures of a QSL at finite temperatures, namely, a scaling behavior of thermodynamic quantities in the presence of quenched disorder, and a two-step release of the magnetic entropy. Here, we present both signatures in Ag3LiIr2O6 which is synthesized from α-Li2IrO3 by replacing the interlayer Li atoms with Ag atoms. In addition, the dc susceptibility data confirm the absence of a long-range order, and the ac susceptibility data rule out a spin-glass transition. These observations suggest a closer proximity to the QSL in Ag3LiIr2O6 compared to its parent compound α-Li2IrO3 that orders at 15 K. We discuss an enhanced spin-orbit coupling due to a mixing between silver d and oxygen p orbitals as a potential underlying mechanism. [ABSTRACT FROM AUTHOR]

A kagome-white-eye-honeycomb hexagonal superlattice pattern is observed in dielectric barrier discharge and studied by two photomultipliers, an intensified charge-coupled device, and a spectrograph. It consists of four sublattices, which are kagome structure, halos of white-eye hexagon, honeycomb frame, and central spots hexagon. As an unconventional symmetry sublattice, the kagome structure results in amazing sublattice discharge order. Based on the consideration that any discharge is related to all previous discharges, a mapping matrix which governs self-organization of the pattern is proposed. These results will promote the development of the pattern dynamics. [ABSTRACT FROM AUTHOR]

In addition to the Kitaev (K) interaction, candidate Kitaev materials also possess Heisenberg (J) and off-diagonal symmetric (Γ) couplings. We investigate the quantum (S=1/2) K-J-Γ model on the honeycomb lattice by a variational Monte Carlo method. In addition to the "generic" Kitaev spin liquid (KSL), we find that there is just one proximate KSL (PKSL) phase, while the rest of the phase diagram contains different magnetically ordered states. The PKSL is a gapless Z2 state with 14 Majorana cones, which in contrast to the KSL has a gapless spin response. In a magnetic field applied normal to the honeycomb plane, it realizes two of Kitaev's gapped chiral spin-liquid phases, of which one is non-Abelian with Chern number ν=5 and the other is Abelian with ν=4. These two phases could be distinguished by their thermal Hall conductance. [ABSTRACT FROM AUTHOR]

Inspired by the recent discovery of correlated insulating states in twisted bilayer graphene, we study a two-orbital Hubbard model on the honeycomb lattice with two electrons per unit cell. Based on the real-space density matrix renormalization group simulation, we identify a metal-insulator transition around Uc/t=2.5-3. In the vicinity of Uc, we find strong spin-orbital density wave fluctuations at commensurate wave vectors, accompanied by weaker incommensurate charge density wave fluctuations. The spin-orbital density wave fluctuations are enhanced with increasing system sizes, suggesting the possible emergence of long-range order in the two-dimensional limit. At larger U, our calculations indicate a possible nonmagnetic Mott insulator phase without spin or orbital polarization. Our findings offer new insight into correlated electron phenomena in twisted bilayer graphene and other multiorbital honeycomb materials. [ABSTRACT FROM AUTHOR]

We introduce an extension of the Kitaev honeycomb model by including four-spin interactions that preserve the local gauge structure and, hence, the integrability of the original model. The extended model has a rich phase diagram containing five distinct vison crystals, as well as a symmetric p -flux spin liquid with a Fermi surface of Majorana fermions and a sequence of Lifshitz transitions. We discuss possible experimental signatures and, in particular, present finite-temperature Monte Carlo calculations of the specific heat and the static vison structure factor. We argue that our extended model emerges naturally from generic perturbations to the Kitaev honeycomb model. [ABSTRACT FROM AUTHOR]

We address the effective tight-binding Hamiltonian that describes the insulating Mott state of twisted graphene bilayers at a magic angle. In that configuration, twisted bilayers form a honeycomb superlattice of localized states, characterized by the appearance of flat bands with fourfold degeneracy. After calculating the maximally localized superlattice Wannier wave functions, we derive the effective spin model that describes the Mott state. We suggest that the system is an exotic ferromagnetic Mott insulator, with well-defined experimental signatures. [ABSTRACT FROM AUTHOR]

The so-called "Kitaev candidate" materials based on 4d5 and 5d5 metals have recently emerged as magnetic systems displaying strongly anisotropic exchange interactions reminiscent of the Kitaev's honeycomb model. Recently, these materials have been shown to commonly display a distinct sawtooth angular dependence of the magnetic torque over a wide range of magnetic fields. While higher order chiral spin interactions have been considered as a source of this observation, we show here that bilinear anisotropic interactions and/or g anisotropy are each sufficient to explain the observed torque response, which may be distinguished on the basis of high-field measurements. These findings unify the understanding of magnetic torque experiments in a variety of Kitaev candidate materials. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) materials consisting of heavy atoms with particular arrangements may host exotic quantum properties. Here, we report a unique 2D semiconducting binary compound, a Sn2Bi atomic layer on Si(111), in which hexagons are formed by bonding Bi with a triangular network of Sn. Because of the unique honeycomb configuration, the heavy elements, and the energy-dependent hybridization between Sn and Bi, 2D Sn2Bi not only shows strong spin-orbit coupling effects but also exhibits high electron-hole asymmetry: Nearly free hole bands and dispersionless flat electron bands coexist in the same system. By tuning the Fermi level, it is possible to preserve both nearly free and strongly localized charge carriers in the same 2D material, which provides an ideal platform for the studies of strongly correlated phenomena and possible applications in nanodevices. [ABSTRACT FROM AUTHOR]

Motivated by recent experimental observations in α-RuCl3, we study the K-Γ model on the honeycomb lattice in an external magnetic field. By a slave-particle representation and variational Monte Carlo calculations, we reproduce the phase transition from zigzag magnetic order to a field-induced disordered phase. The nature of this state depends crucially on the field orientation. For particular field directions in the honeycomb plane, we find a gapless Dirac spin liquid, in agreement with recent experiments on α-RuCl3. For a range of out-of-plane fields, we predict the existence of a Kalmeyer-Laughlin-type chiral spin liquid, which would show an integer-quantized thermal Hall effect. [ABSTRACT FROM AUTHOR]

Motivated by recent numerical work, we use the boson-vortex duality to study the possible phases of the frustrated spin-1/2 J1 - J2 XXZ models on the honeycomb lattice. By condensing the vortices, we obtain various gapped phases that either break certain lattice symmetry or preserve all the symmetries. The gapped phases breaking lattice symmetries occur when the vortex band structure has two minima. Condensing one of the two vortex flavors leads to an Ising ordered phase, while condensing both vortex flavors gives rise to a valence-bond-solid state. Both of those phases have been observed in the numerical studies of the J1 - J2 XXZ honeycomb model. Furthermore, by tuning the band structure of vortex and condensing it at the Γ point, we obtain a featureless paramagnet. But the precise nature of this featureless state is still unclear and needs future study. [ABSTRACT FROM AUTHOR]

In this work we use Floquet-Bloch theory to study the Influence of circularly and linearly polarized light on two-dirnenslonal band structures with sernl-DIrac band touching points, taking the anisotropic nearest neighbor bopping model on the honeycomb lattice as an example. We find that circularly polarized light opens a gap and Induces a band Inversion to create a finite Chern number In the two-band model. By contrast, linearly polarized light can either open up a gap (polarized In the quadratlcally dispersing direction) or split the sernl-DIrac band touching point Into two Dirac points (polarized In the linearly dispersing direction) by an amount that depends on the amplitude of the light. Motivated by recent purnp-probe experiments, we investigated the nonequilibriurn spectral properties and rnornenturn-dependent spin texture of our model in the Floquet state following a quench in the absence of phonons, and in the presence of phonon dissipation that leads to a steady state independently of the purnp protocol. Finally, we make connections to optical measurements by computing the frequency dependence of the longitudinal and transverse optical conductivity for this two-band model. We analyze the various contributions from interband transitions and different Floquet modes. Our results suggest strategies for optically controlling band structures and experimentally measuring topological Floquet systems. [ABSTRACT FROM AUTHOR]

Artificial magnetic honeycomb lattices are expected to exhibit a broad and tunable range of novel magnetic phenomena that would be difficult to achieve in natural materials, such as long-range spin ice, entropy-driven magnetic charge-ordered states, and spin order due to the spin chirality. Eventually, the spin correlation is expected to develop into a unique spin-solid-state-density ground state, manifested by the distribution of the pairs of vortex states of opposite chirality. Here we report the creation of an artificial permalloy honeycomb lattice of ultrasmall connecting bonds, with a typical size of ≃ 12 nm. Detailed magnetic and neutron-scattering measurements on the newly fabricated honeycomb lattice demonstrate the evolution of magnetic correlation as a function of temperature. At low enough temperature, neutron-scattering measurements and micromagnetic simulation suggest the development of a loop state of vortex configuration in this system. [ABSTRACT FROM AUTHOR]

We theoretically demonstrate that the in-plane magnetization-induced quantum anomalous Hall effect (QAHE) can be realized in the atomic crystal layers of group-V elements with a buckled honeycomb lattice. Based on sp³ tight-binding models with parameters being extracted from first-principles results, we show that for weak and strong spin-orbit couplings, the systems harbor QAHEs with Chern numbers of C = ± 1 and ± 2, respectively. For C = ± 1 phases, we find the critical magnetization to realize QAHE can be extremely small by tuning the spin-orbit coupling strength. For C = ± 2 phases, we find that although the critical magnetization is larger, it can be decreased effectively by strain. Moreover, the band gap is large enough for a room-temperature observation. These features suggest that it is experimentally feasible to realize high-temperature QAHEs from in-plane magnetization in the atomic crystal layers of group-V elements. [ABSTRACT FROM AUTHOR]

The magnetic properties of the two-dimensional, S=1 honeycomb antiferromagnet BaNi2V2O8 have been comprehensively studied using dc susceptibility measurements and inelastic neutron scattering techniques. The magnetic excitation spectrum is found to be dispersionless within experimental resolution between the honeycomb layers, while it disperses strongly within the honeycomb plane where it consists of two gapped spin-wave modes. The magnetic excitations are compared to linear spin-wave theory allowing the Hamiltonian to be determined. The first- and second-neighbor magnetic exchange interactions are antiferromagnetic and lie within the ranges 10.90meV≤Jn≤13.35 meV and 0.85meV≤Jnn≤1.65 meV, respectively. The interplane coupling Jout is four orders of magnitude weaker than the intraplane interactions, confirming the highly two-dimensional magnetic behavior of this compound. The sizes of the energy gaps are used to extract the magnetic anisotropies and reveal substantial easy-plane anisotropy and a very weak in-plane easy-axis anisotropy. Together these results reveal that BaNi2V2O8 is a candidate compound for the investigation of vortex excitations and Berezinsky-Kosterliz-Thouless phenomenon. [ABSTRACT FROM AUTHOR]

Atomistically thin adsorbate layers on surfaces with a lattice mismatch display complex spatial patterns and ordering due to strain-driven self-organization. In this work, a general formalism to model such ultrathin adsorption layers that properly takes into account the competition between strain and adhesion energy of the layers is presented. The model is based on the amplitude expansion of the two-dimensional phase field crystal (PFC) model, which retains atomistic length scales but allows relaxation of the layers at diffusive time scales. The specific systems considered here include cases where both the film and the adsorption potential can have either honeycomb (H) or triangular (T) symmetry. These systems include the so-called (1×1), (√3×√3)R30∘, (2×2), (√7×√7)R19.1∘, and other higher order states that can contain a multitude of degenerate commensurate ground states. The relevant phase diagrams for many combinations of the H and T systems are mapped out as a function of adhesion strength and misfit strain. The coarsening patterns in some of these systems is also examined. The predictions are in good agreement with existing experimental data for selected strained ultrathin adsorption layers. [ABSTRACT FROM AUTHOR]

We study the effect of isoelectronic doping and external pressure in tuning the ground state of the honeycomb iridate Na2IrO3 by combining optical spectroscopy with synchrotron x-ray diffraction measurements on single crystals. The obtained optical conductivity of Na2IrO3 is discussed in terms of a Mott-insulating picture versus the formation of quasimolecular orbitals and in terms of Kitaev interactions. With increasing Li content x, (Na1-xLix)2IrO3 moves deeper into the Mott-insulating regime, and there are indications that up to a doping level of 24% the compound comes closer to the Kitaev limit. The optical conductivity spectrum of single-crystalline α-Li2IrO3 does not follow the trends observed for the series up to x=0.24. There are strong indications that α-Li2IrO3 is not as close to the Kitaev limit as Na2IrO3 and lies closer to the quasimolecular orbital picture instead. Except for the pressure-induced hardening of the phonon modes, the optical properties of Na2IrO3 seem to be robust against external pressure. Possible explanations of the unexpected evolution of the optical conductivity with isolectronic doping and the drastic change between x=0.24 and x=1 are given by comparing the pressure-induced changes of lattice parameters and the optical conductivity with the corresponding changes induced by doping. [ABSTRACT FROM AUTHOR]

Using first-principles computations, we discuss topological properties of germanene in buckled as well as planar honeycombs with asymmetric passivation via hydrogen and nitrogen (GeHN) atoms. GeHN in the planar structure is found to harbor a quantum anomalous Hall (QAH) insulator phase. Our analysis indicates that the buckled GeHN also possesses a QAH phase under tensile strain. We computed the associated Chern numbers and edge states to confirm the presence of the QAH state. In particular, chiral edge bands connecting conduction and valence bands were found at the edges of a planar zigzag GeHN nanoribbon. By considering a range of buckling distances, we demonstrate how the system undergoes the transition from the trivial to the QAH phase between the buckled and planar structures. Finally, we show CdTe(111) to be a suitable substrate for supporting buckled germanene in the QAH phase. Our results suggest that functionalized germanene could provide a robust QAH-based platform for spintronics applications. [ABSTRACT FROM AUTHOR]

We propose a new class of tight-binding models where a flat band exists either gapped from or crossing right through a dispersive band on two-band (i.e., two sites/unit cell) tetragonal and honeycomb lattices. By imposing a condition on the hopping parameters for generic models with up to third-neighbor hoppings, we first obtain models having a rigorously flat band isolated from a dispersive band with a gap, which accommodate both rank reducing and non-rank reducing of the Hamiltonian. The models include Tasaki's flat-band models, but the present model generally has a nonzero flat-band energy whose gap from the dispersive band is controllable as well. We then modify the models by appropriately changing the second- or third-neighbor hoppings, leading to a new class of two-dimensional lattices where a (slightly warped) flat band pierces a dispersive one. As with the known flat-band models, the connectivity condition is satisfied in the present models, so that we have unusual, unorthogonalizable Wannier orbitals. We have also shown that the present flat-band model can be extended to three (or higher) dimensions. Implications on possible high-TC superconductivity are discussed when a repulsive electron-electron interaction is introduced, where the flat band is envisaged to be utilized as intermediate states in pair scattering processes. [ABSTRACT FROM AUTHOR]

We develop high-temperature series expansions for the thermodynamic properties of the honeycomb-lattice Kitaev-Heisenberg model. Numerical results for uniform susceptibility, heat capacity, and entropy as a function of temperature for different values of the Kitaev coupling K and Heisenberg exchange coupling J (with |J|≤|K|) are presented. These expansions show good convergence down to a temperature of a fraction of K and in some cases down to T=K/10. In the Kitaev exchange dominated regime, the inverse susceptibility has a nearly linear temperature dependence over a wide temperature range. However, we show that already at temperatures ten times the Curie-Weiss temperature, the effective Curie-Weiss constant estimated from the data can be off by a factor of 2. We find that the magnitude of the heat-capacity maximum at the short-range-order peak, is substantially smaller for small J/K than for J of order or larger than K. We suggest that this itself represents a simple marker for the relative importance of the Kitaev terms in these systems. Somewhat surprisingly, both heat-capacity and susceptibility data on Na2IrO3 are consistent with a dominant antiferromagnetic Kitaev exchange constant of about 300-400K. [ABSTRACT FROM AUTHOR]

Continuous symmetries are believed to emerge at many quantum critical points in frustrated magnets. In this work, we study two candidates of this paradigm: the transverse-field frustrated Ising model (TFFIM) on the triangular and the honeycomb lattices. The former is the prototypical example of this paradigm, and the latter has recently been proposed as another realization. Our large-scale Monte Carlo simulation confirms that the quantum phase transition (QPT) in the triangular lattice TFFIM indeed hosts an emergent O(2) symmetry, but that in the honeycomb lattice TFFIM is a first-order QPT and does not have an emergent continuous symmetry. Furthermore, our analysis of the order-parameter histogram reveals that such different behavior originates from the irrelevance and relevance of anisotropic terms near the QPT in the low-energy effective theory of the two models. The comparison between theoretical analysis and numerical simulation in this work paves the way for scrutinizing investigation of emergent continuous symmetry at classical and quantum phase transitions. [ABSTRACT FROM AUTHOR]

Using variational wave functions and Monte Carlo techniques, we study the antiferromagnetic Heisenberg model with first-neighbor J1 and second-neighbor J2 antiferromagnetic couplings on the honeycomb lattice. We perform a systematic comparison of magnetically ordered and nonmagnetic states (spin liquids and valence-bond solids) to obtain the ground-state phase diagram. Néel order is stabilized for small values of the frustrating second-neighbor coupling. Increasing the ratio J2/J1, we find strong evidence for a continuous transition to a nonmagnetic phase at J2/J1≈0.23. Close to the transition point, the Gutzwiller-projected uniform resonating valence-bond state gives an excellent approximation to the exact ground-state energy. For 0.23≲J2/J1≲0.36, a gapless Z2 spin liquid with Dirac nodes competes with a plaquette valence-bond solid. In contrast, the gapped spin liquid considered in previous works has significantly higher variational energy. Although the plaquette valence-bond order is expected to be present as soon as the Néel order melts, this ordered state becomes clearly favored only for J2/J1≳0.3. Finally, for 0.36≲J2/J1≤0.5, a valence-bond solid with columnar order takes over as the ground state, being also lower in energy than the magnetic state with collinear order. We perform a detailed finite-size scaling and standard data collapse analysis, and we discuss the possibility of a deconfined quantum critical point separating the Néel antiferromagnet from the plaquette valence-bond solid. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) half-metallic materials are essential to develop next-generation spintronic devices. Moreover, electrical controllability and room-temperature magnetism are two important ingredients for applications in spintronics. Here, we report findings of a combination of these properties in 2D honeycomb structures of group-V NX (X=N, P, As, Sb, Bi) binary compounds from first-principles calculations. These novel 2D materials are stable semiconductors with indirect band gaps. Hole doping can induce magnetism due to their Mexican-hat band edges and make them half-metals. Some of these half-metals exhibit inverse spin-polarization direction when changing the doping level, which can be achieved by changing the external voltage gate. Monte Carlo simulations based on the Ising model suggest the Curie temperatures of these half-metals are much higher than room temperature. These outstanding properties make monolayer N X promising candidates for spintronic applications. [ABSTRACT FROM AUTHOR]

Kitaev's honeycomb lattice spin model is a remarkable exactly solvable model, which has a particular type of spin liquid (Kitaev spin liquid) as the ground state. Although its possible realization in iridates and α-RuCl3 has been vigorously discussed recently, these materials have substantial non-Kitaev direct exchange interactions and do not have a spin liquid ground state. We propose metal-organic frameworks (MOFs) with Ru3+ (or Os3+), forming the honeycomb lattice as promising candidates for a more ideal realization of Kitaev-type spin models, where the direct exchange interaction is strongly suppressed. The great flexibility of MOFs allows generalization to other three-dimensional lattices for the potential realization of a variety of spin liquids, such as a Weyl spin liquid. [ABSTRACT FROM AUTHOR]

The finite-temperature phase diagram is obtained for an infinite honeycomb lattice with spin-1/2 Ising interaction J by using thermal-state fidelity and the von Neumann entropy based on the infinite projected entangled pair state algorithm with ancillas. The tensor network representation of the fidelity, which is defined as an overlap measurement between two thermal states, is presented for thermal states on the honeycomb lattice. We show that the fidelity per lattice site and the von Neumann entropy can capture the phase transition temperatures for an applied magnetic field, consistent with the transition temperatures obtained via the transverse magnetizations, which indicates that a continuous phase transition occurs in the system. In the temperature-magnetic field plane, the phase boundary for finite temperature is found to be well approximated by the functional form (kBTc)² + hc²/2 = aJ² with a single numerical fitting coefficient a = 2.298(7), where Tc and hc are the critical temperature and field with Boltzmann constant kB. The critical temperature in the absence of magnetic field is estimated as kBTc/J = √a ≃ 1.516(2), compared with the exact result kBTc/J = 1.51865... For the quantum state at zero temperature, this phase boundary function gives the critical field estimate hc/J = √2a ≃ 2.144(3), compared to the known value hc/J = 2.13250(4) calculated from a cluster Monte Carlo approach. [ABSTRACT FROM AUTHOR]

We present a simplified description for spin-dependent electronic transport in honeycomb-lattice structures with spin-orbit interactions, using generalizations of the stochastic nonequilibrium model known as the totally asymmetric simple exclusion process. Mean field theory and numerical simulations are used to study currents, density profiles, and current polarization in quasi-one-dimensional systems with open boundaries, and externally imposed particle injection (α) and ejection (β) rates. We investigate the influence of allowing for double site occupancy, according to Pauli's exclusion principle, on the behavior of the quantities of interest. We find that double occupancy shows strong signatures for specific combinations of rates, namely high α and low β, but otherwise its effects are quantitatively suppressed. Comments are made on the possible relevance of the present results to experiments on suitably doped graphenelike structures. [ABSTRACT FROM AUTHOR]

There have been tremendous experimental and theoretical efforts toward the discovery of a quantum spin-liquid phase in honeycomb-based-lattice materials with strong spin-orbit coupling. Here the bond-dependent Kitaev interaction between local moments provides strong magnetic frustration and, if it is the only interaction present in the system, it will lead to an exactly solvable quantum spin-liquid ground state. In all of these materials, however, the ground state is in a magnetically ordered phase due to additional interactions between local moments. Recently, it has been reported that the magnetic order in the hyperhoneycomb material, β-Li2 IrO3, is suppressed upon applying hydrostatic pressure and the resulting state becomes a quantum paramagnet or possibly a quantum spin liquid. Using ab initio computations and strong-coupling expansion, we investigate the lattice structure and resulting local moment model in pressurized β-Li2 IrO3. Remarkably, the dominant interaction under high pressure is not the Kitaev interaction or further neighbor interactions, but a different kind of bond-dependent interaction. This leads to strong magnetic frustration and may provide a platform for discovery of a new kind of quantum spin-liquid ground state. [ABSTRACT FROM AUTHOR]

A combined nonequilibrium Green functions-Ehrenfest dynamics approach is developed that allows for a time-dependent study of the energy loss of a charged particle penetrating a strongly correlated system at zero and finite temperatures. Numerical results are presented for finite inhomogeneous two-dimensional Fermi-Hubbard models, where the many-electron dynamics in the target are treated fully quantum mechanically and the motion of the projectile is treated classically. The simulations are based on the solution of the two-time Dyson (Keldysh-Kadanoff-Baym) equations using the second-order Born, third-order, and T-matrix approximations of the self-energy. As application, we consider protons and helium nuclei with a kinetic energy between 1 and 500 keV/u passing through planar fragments of the two-dimensional honeycomb lattice and, in particular, examine the influence of electron-electron correlations on the energy exchange between projectile and electron system. We investigate the time dependence of the projectile's kinetic energy (stopping power), the electron density, the double occupancy, and the photoemission spectrum. Finally, we show that, for a suitable choice of the Hubbard model parameters, the results for the stopping power are in fair agreement with ab initio simulations for particle irradiation of single-layer graphene. [ABSTRACT FROM AUTHOR]

We study the mass transport dynamics of an adsorbed layer near a discontinuous incommensurate striped-honeycomb phase transition via numerical simulations of a coarse-grained model focusing on the motion of domain walls rather than individual atoms. Following an initial step profile created in the incommensurate striped phase, an intermediate hexagonal incommensurate phase nucleates and grows, leading to a bifurcation into two sharp profiles propagating in opposite directions as opposed to broad profiles induced by atomic diffusive motion. Our results are in agreement with recent numerical simulations of a microscopic model as well as experimental observations for the Pb/Si(111) adsorbate system. [ABSTRACT FROM AUTHOR]

We propose an experimental setup using ultracold atoms to implement a bilayer honeycomb lattice with Bernal stacking. In the presence of a potential bias between the layers and at low densities, fermions placed in this lattice form an annular Fermi sea. The presence of two Fermi surfaces leads to interesting patterns in Friedel oscillations and RKKY interactions in the presence of impurities. Furthermore, a repulsive fermion-fermion interaction leads to a Stoner instability towards an incommensurate spin density wave order with a wave vector equal to the thickness of the Fermi sea. The instability occurs at a critical interaction strength which goes down with the density of the fermions. We find that the instability survives interaction renormalization due to vertex corrections and discuss how this can be seen in experiments. We also track the renormalization group flows of the different couplings between the fermionic degrees of freedom, and find that there are no perturbative instabilities, and that Stoner instability is the strongest instability which occurs at a critical threshold value of the interaction. The critical interaction goes to zero as the chemical potential is tuned towards the band bottom. [ABSTRACT FROM AUTHOR]

We examine the dynamics of a single hole in the gapless phase of the Kitaev honeycomb model, focusing on the slow-hole regime where the bare hopping amplitude t is much less than the Kitaev exchange energy J. In this regime, the hole does not generate gapped flux excitations and is dressed only by the gapless fermion excitations. Investigating the single-hole spectral function, we find that the hole propagates coherently with a quasiparticle weight that is finite but approaches zero as t/J → 0. This conclusion follows from two approximate treatments, which capture the same physics in complementary ways. Both treatments use the stationary limit as an exactly solvable starting point to study the spectral function approximately (i) by employing a variational approach in terms of a trial state that interpolates between the limits of a stationary hole and an infinitely fast hole and (ii) by considering a special point in the gapless phase that corresponds to a simplified one-dimensional problem. [ABSTRACT FROM AUTHOR]

Using first-principles spin-polarized density functional theory, we carried out an analysis on the atomic structure, stability, energetics, and mechanical and electronic properties of single-layer structures of arsenene. These are buckled honeycomb, symmetric, and asymmetric washboard arsenene structures. Our analysis is extended to include layered three-dimensional crystalline phase of arsenic, as well as bilayer and trilayer structures to reveal dimensionality effects. The buckled honeycomb and symmetric washboard structures are shown to maintain their stability at high temperatures even when they are freestanding. As a manifestation of the confinement effect, the large fundamental band gap of single-layer phases decreases with increasing number of layers and eventually is closed. Concomitantly, lattice constants partially increase, while interlayer distances decrease. The effects of hybrid functional or self-energy corrections together with the spin-orbit coupling on the electronic structure of arsenene are crucial. The responses of direct and indirect band gaps to biaxial or uniaxial strain are rather complex and directional; while the fundamental band gap decreases and changes from indirect to direct with the biaxial strain applied to buckled arsenene, these effects are strongly directional for washboard arsenene. The width and the indirect/direct character of the band gap can be tuned by the number of layers, as well as by applied uniaxial/biaxial strain. [ABSTRACT FROM AUTHOR]

A tendency to form benzenelike molecular orbitals has recently been shown to be a common feature of the 4d and 5d transition metal oxides with a honeycomb lattice. This tendency competes with other interactions such as the spin-orbit coupling and Hubbard correlations and can be partially or completely suppressed. In the calculations, SrRu2O6 presents the cleanest case of well-formed molecular orbitals so far; however, direct experimental evidence for or against this proposition has been missing. In this paper, we show that combined photoemission and optical studies can be used to identify molecular orbitals in SrRu2O6. Symmetry-driven election selection rules suppress optical transitions between certain molecular orbitals, while photoemission and inverse photoemission measurements are insensitive to them. Comparing the photoemission and optical conductivity spectra, one should be able to observe clear signatures of molecular orbitals. [ABSTRACT FROM AUTHOR]

We show how quasi-one-dimensional correlated insulating states arise at two-thirds filling in organometallic multinuclear coordination complexes described by layered decorated honeycomb lattices. The interplay of spin-orbit coupling and electronic correlations leads to pseudospin-one moments arranged in weakly coupled chains with highly anisotropic exchange and a large trigonal splitting. We show that the in-plane exchange coupling is very different from the interlayer coupling; in particular the latter is much larger, despite the underlying hopping integrals being close to isotropic. Surprisingly, the effective dimensionality of the pseudospin model is strongly dependent on the strength of the electronic correlations: With increasing Hubbard U the pseudospin-one model becomes increasingly one dimensional, even though the crystal is almost isotropic. We predict that the trigonal splitting leads to a quantum phase transition from a Haldane phase to a topologically trivial phase as the relative strength of the spin-orbit coupling increases. [ABSTRACT FROM AUTHOR]

We discuss the emergence of bound states in the low-energy spectrum of the string-net Hamiltonian in the presence of a string tension. In the ladder geometry, we show that a single bound state arises either for a finite tension or in the zero-tension limit depending on the theory considered. In the latter case, we perturbatively compute the binding energy as a function of the total quantum dimension. We also address this issue in the honeycomb lattice where the number of bound states in the topological phase depends on the total quantum dimension. Finally, the internal structure of these bound states is analyzed in the zero-tension limit. [ABSTRACT FROM AUTHOR]

The t2g orbitals of an edge-shared transition-metal oxide with a honeycomb lattice structure form dispersionless electronic bands when only hopping mediated by the edge-sharing oxygens is accessible. This is due to the formation of isolated quasimolecular orbitals (QMOs) in each hexagon, introduced recently by Mazin et al. [Phys. Rev. Lett. 109, 197201 (2012)], which stabilizes a band insulating phase for t2g5 systems. However, with the help of the exact diagonalization method to treat the electron kinetics and correlations on an equal footing, we find that the QMOs are fragile against not only the spin-orbit coupling (SOC) but also the Coulomb repulsion. We show that the electronic phase of t2g5 systems can vary from a quasimolecular band insulator to a relativistic Jeff=1/2 Mott insulator with increasing the SOC as well as the Coulomb repulsion. The different electronic phases manifest themselves in electronic excitations observed in optical conductivity and resonant inelastic x-ray scattering. Based on our calculations, we assert that the currently known Ru3+ and Ir4+ based honeycomb systems are far from the quasimolecular band insulator but rather the relativistic Mott insulator. [ABSTRACT FROM AUTHOR]

The thermal properties of monolayers of group-VA elements (P, As, Sb) with graphenelike buckled and black phosphorenelike puckered honeycomb structures are investigated systematically by theoretical calculations based on the phonon Peierls-Boltzmann equation. These structures are found to be thermodynamically stable with no appreciable negative frequencies in the phonon dispersion spectra. Generally, the thermal conductivity decreases as the atomic number increases. Anisotropy of relaxation time and thermal conductivity between armchair and zigzag directions is observed in the puckered structure but absent in the buckled structure. By analyzing the phase space of the thermal resistive three-phonon-scattering process, it is found that the acoustic-optical phonon gaps presented in the buckled structures have significant effects on thermal conductivity, not only affecting relative contribution from each process but also leading to a slight difference in the temperature dependence for buckled phosphorene. Our findings indicate a useful route for tuning the thermal conductivity of structurally similar materials by phonon engineering. [ABSTRACT FROM AUTHOR]

Recent studies show that several metal oxides and dichalcogenides (MX2), which exist in nature, can be stable in two-dimensional (2D) form and each year several new MX2 structures are explored. The unstable structures in H (hexagonal) or T (octahedral) forms can be stabilized through Peierls distortion. In this paper, we propose new 2D forms of RuS2 and RuSe2 materials. We investigate in detail the stability, electronic, magnetic, optical, and thermodynamic properties of 2D RuX2 (X=S,Se) structures from first principles. While their H and T structures are unstable, the distorted T structures (T'-RuX2) are stable and have a nonmagnetic semiconducting ground state. The molecular dynamic simulations also confirm that T'-RuX2 systems are stable even at 500 K without any structural deformation. T'-RuS2 and T'-RuSe2 have indirect band gaps with 0.745 eV (1.694 eV with HSE) and 0.798 eV (1.675 eV with HSE) gap values, respectively. We also examine their bilayer and trilayer forms and find direct and smaller band gaps. We find that AA stacking is more favorable than the AB configuration. The new 2D materials obtained can be good candidates with striking properties for applications in semiconductor electronic, optoelectronic devices, and sensor technology. [ABSTRACT FROM AUTHOR]

We propose a realization of pure spin currents and perfect valley filters based on a quantum anomalous Hall insulator, around which edge states with up spin and down spin circulate. By applying staggered sublattice potential on the strips along the edges of sample, the edge states with down spin can be pushed into the inner boundaries of the strips while the other edge states with up spin remain on the outer boundaries, resulting in spatially separated chiral states with perfect spin polarization. Moreover, a valley filter, which is immune to both long-range and short-range scatterers, can be engineered by additionally applying boundary potentials on the outmost lattices of the sample. We also find that the boundary potential can be used to control the size effect induced oscillation of the inner chiral states. The connection of the boundary potential to size effect is revealed. [ABSTRACT FROM AUTHOR]

The α−T3 model interpolates between the pseudospin S=1/2 honeycomb lattice of graphene and the pseudospin S=1 dice lattice via parameter α. We present calculations of the magnetic properties of this hybrid pseudospin model, namely the absorptive magneto-optical conductivity and the Hofstadter butterfly spectra. In the magneto-optics curves, signatures of the hybrid system include a doublet structure present in the peaks, resulting from differing Landau level energies in the K and K′ valleys. In the Hofstadter spectra, we detail the evolution of the Hofstadter butterfly as it changes its periodicity by a factor of three as we vary between the two limiting cases of the α−T3 model. [ABSTRACT FROM AUTHOR]

The ruby lattice is a four-valent lattice interpolating between honeycomb and triangular lattices. In this work we investigate the topological spin-liquid phases of a spin Hamiltonian with Kitaev interactions on the ruby lattice using exact diagonalization and perturbative methods. The latter interactions combined with the structure of the lattice yield a model with Z2×Z2 gauge symmetry. We mapped out the phase diagram of the model and found gapped and gapless spin-liquid phases. While the low-energy sector of the gapped phase corresponds to the well-known topological color code model on a honeycomb lattice, the low-energy sector of the gapless phases is described by an effective spin model with three-body interactions on a triangular lattice. A gap is opened in the spectrum in small magnetic fields, where we showed that the ground state has a finite topological entanglement entropy. We argue that the gapped phases could be possibly described by exotic excitations, and their corresponding spectrum is richer than the Ising phase of the Kitaev model. [ABSTRACT FROM AUTHOR]

There is strong interest in discovering or designing wide-gap Chern insulators. Here we follow a Chern insulator to trivial Mott insulator transition versus interaction strength U in a honeycomb-lattice Fe-based transition-metal oxide, discovering that a spin-orbit coupling energy scale ξ=40 meV can produce and maintain a topologically entangled Chern insulating state against large band structure changes arising from an interaction strength U up to 60 times as large. Within the Chern phase the minimum gap switches from the zone corner K to the zone center Γ while maintaining the topological structure. At a critical strength Uc, the continuous evolution of the electronic structure encounters a gap closing then reopening, upon which the system reverts to a trivial Mott insulating phase. This Chern insulator phase of honeycomb lattice Fe2+BaFe2(PO4)2 corresponds to a large Chern number C=-3 that will provide enhanced anomalous Hall conductivity due to the associated three edge states threading through the bulk gap of 80 meV. [ABSTRACT FROM AUTHOR]

Realization and design of topological insulators emerging from electron correlations, called topological Mott insulators (TMIs), is pursued by using mean-field approximations as well as multi-variable variational Monte Carlo (MVMC) methods for Dirac electrons on honeycomb lattices. The topological insulator phases predicted in the previous studies by the mean-field approximation for an extended Hubbard model on the honeycomb lattice turn out to disappear, when we consider the possibility of a long-period charge-density-wave (CDW) order taking over the TMI phase. Nevertheless, we further show that the TMI phase is still stabilized when we are able to tune the Fermi velocity of the Dirac point of the electron band. Beyond the limitation of the mean-field calculation, we apply the newly developed MVMC to make accurate predictions after including the many-body and quantum fluctuations. By taking the extrapolation to the thermodynamic and weak external field limit, we present realistic criteria for the emergence of the topological insulator caused by the electron correlations. By suppressing the Fermi velocity to a tenth of that of the original honeycomb lattice, the topological insulator emerges in an extended region as a spontaneous symmetry breaking surviving competitions with other orders. We discuss experimental ways to realize it in a bilayer graphene system. [ABSTRACT FROM AUTHOR]