Ferromagnetism in the two-dimensional CrI$_3$ has generated a lot of excitement, and it was recently proposed that the spin-orbit coupling (SOC) in Iodine may generate bond-dependent spin interactions leading to magnetic anisotropy. Here we derive a microscopic spin model of S=3/2 on transition metals surrounded by heavy ligands in honeycomb Mott insulators using a strong-coupling perturbation theory. For ideal octahedra we find Heisenberg and Kitaev interactions, which favor the magnetic moment along the cubic axis via quantum fluctuations. When a slight trigonal distortion of the octahedra is present together with the SOC, three additional interactions arise, comprised of the off-diagonal symmetric $Γ$ and $Γ^\prime$, and single-ion anisotropy. The resulting magnetic anisotropy pins the moment perpendicular to the honeycomb plane as observed in a single-layer of CrI$_3$, suggesting the significance of SOC and trigonal distortion in understanding magnetism of two dimensional Mott insulators. Comparison to the spin-orbit coupled $J_{\rm eff}$= 1/2 and S=1 models is also presented.
We present a thorough tight-binding analysis of the band structure of a wide variety of lattices belonging to the class of honeycomb and Kagome systems including several mixed forms combining both lattices. The band structure of these systems are made of a combination of dispersive and flat bands. The dispersive bands possess Dirac cones (linear dispersion) at the six corners (K points) of the Brillouin zone although in peculiar cases Dirac cones at the center of the zone $(Γ$ point) appear. The flat bands can be of different nature. Most of them are tangent to the dispersive bands at the cent…
We study the interplay of strong electron correlations and intra-triangle spin exchange at two-thirds filling of the single-orbital Hubbard model on the decorated honeycomb lattice using rotationally invariant slave bosons. We find that the spin exchange tunes between a spin-$1$ Mott insulator, a metal, and a spin-$0$ Mott insulator when the exchange is antiferromagnetic. The Mott insulators occur from effective intra-triangle multi-orbital interactions and are adiabatically connected to the ground state of an isolated triangle. An antiferromagnetic spin exchange, as determined by the Goodenou…
Na$_2$IrO$_3$, a honeycomb 5$d^5$ oxide, has been recently identified as a potential realization of the Kitaev spin lattice. The basic feature of this spin model is that for each of the three metal-metal links emerging out of a metal site, the Kitaev interaction connects only spin components perpendicular to the plaquette defined by the magnetic ions and two bridging ligands. The fact that reciprocally orthogonal spin components are coupled along the three different links leads to strong frustration effects and nontrivial physics. While the experiments indicate zigzag antiferromagnetic order i…
Using the density-matrix renormalization group, we determine the phase diagram of the spin 1/2 Heisenberg antiferromagnet on a honeycomb lattice with a nearest neighbor interaction J1 and a frustrating, next-neighbor exchange J2. As frustration increases, the ground state exhibits Neel, plaquette and dimer orders, with critical points at J2/J1 = 0.22 and 0.35. We observe that both the spin gap and the corresponding order parameters vanish continuously at both the critical points, indicating the presence of deconfined quantum criticality.
A $t_{2g}^5$ system with a honeycomb lattice structure such as Na$_2$IrO$_3$ was firstly proposed as a topological insulator even though Na$_2$IrO$_3$ and its isostructural materials in nature have been turned out to be a Mott insulator with magnetic order. Here we theoretically revisit the topological property based on a minimal tight-binding Hamiltonian for three $t_{2g}$ bands incorporating a strong spin orbit coupling and two types of the first nearest neighbor (NN) hopping channel between transition metal ions, i.e., the hopping ($t_1$) mediated by edge-shared ligands and the direct hoppi…
In two dimensional honeycomb ferromagnets, bosonic magnon quasiparticles (spin waves) may either behave as massless Dirac fermions or form topologically protected edge states. The key ingredient defining their nature is the next-nearest neighbor Dzyaloshinskii-Moriya (DM) interaction that breaks the inversion symmetry of the lattice and discriminates chirality of the associated spin-wave excitations. Using inelastic neutron scattering, we find that spin waves of the insulating honeycomb ferromagnet CrI$_3$ ($T_C=61$ K) have two distinctive bands of ferromagnetic excitations separated by a $\si…
We study a spin-1/2 SU(2) model on the honeycomb lattice with nearest-neighbor antiferromagnetic exchange $J$ that favors Néel order, and competing 6-spin interactions $Q$ which favor a valence bond solid (VBS) state in which the bond-energies order at the "columnar" wavevector ${\mathbf K} = (2π/3,-2π/3)$. We present quantum Monte-Carlo evidence for a direct continuous quantum phase transition between Néel and VBS states, with exponents and logarithmic violations of scaling consistent with those at analogous deconfined critical points on the square lattice. Although this strongly suggests a d…
We study the Hubbard model on the honeycomb lattice in the vicinity of the quantum critical point by means of a multiband formulation of the Dual Fermion approach. Beyond the strong local correlations of the dynamical mean field, critical fluctuations on all length scales are included by means of a ladder diagram summation. Analysis of the susceptibility yields an estimate of the critical interaction strength of the quantum phase transition from a paramagnetic semimetal to an antiferromagnetic insulator, in good agreement to other numerical methods. We further estimate the crossover temperatur…
We have precisely determined the ground state phase diagram of the quantum spin-1 bilinear-biquadratic Heisenberg model on the honeycomb lattice using the tensor renormalization group method. We find that the ferromagnetic, ferroquadrupolar, and a large part of the antiferromagnetic phases are stable against quantum fluctuations. However, around the phase where the ground state is antiferroquadrupolar ordered in the classical limit, quantum fluctuations suppress completely all magnetic orders, leading to a plaquette order phase which breaks the lattice symmetry but preserves the spin SU(2) sym…
We investigate the classical phase diagram of the stuffed honeycomb Heisenberg lattice, which consists of a honeycomb lattice with a superimposed triangular lattice formed by sites at the center of each hexagon. This lattice encompasses and interpolates between the honeycomb, triangular and dice lattices, preserving the hexagonal symmetry while expanding the phase space for potential spin liquids. We use a combination of iterative minimization, classical Monte Carlo and analytical techniques to determine the complete ground state phase diagram. It is quite rich, with a variety of non-coplanar …
Quantum spin liquid involves fractionalized quasipariticles such as spinons and visons. They are expressed as itinerant Majorana fermions and $Z_2$ fluxes in the Kitaev model with bond-dependent exchange interactions on a honeycomb spin lattice. The observation has recently attracted attention for a candidate material $α$-RuCl$_3$, showing spin liquid behaviour induced by a magnetic field. Since the observable spin excitation is inherently composed of the two quasiparticles, which further admix each other by setting in the magnetic field as well as non-Kitaev interactions, their individual ide…
We study the ground-state (gs) phase diagram of the frustrated spin-1/2 $J_{1}$-$J_{2}$-$J_{3}$ antiferromagnet with $J_{2} = J_{3} =κJ_1$ on the honeycomb lattice, using coupled-cluster theory and exact diagonalization methods. We present results for the gs energy, magnetic order parameter, spin-spin correlation function, and plaquette valence-bond crystal (PVBC) susceptibility. We find a Néel antiferromagnetic (AFM) phase for $κ< κ_{c_{1}} \approx 0.47$, a collinear striped AFM phase for $κ> κ_{c_{2}} \approx 0.60$, and a paramagnetic PVBC phase for $κ_{c_{1}} \lesssim κ\lesssim κ_{c_{2}}$. …
The spin-1/2 Heisenberg antiferromagnet on the distorted honeycomb (DHC) lattice is studied by means of the tensor renormalization group method. It is unveiled that the system has a quantum phase transition of second-order between the gapped quantum dimer phase and a collinear Neel phase at the critical point of coupling ratio α_{c} = 0.54, where the quantum critical exponents ν= 0.69(2) and γ= 1.363(8) are obtained. The quantum criticality is found to fall into the O(3) universality class. A ground-state phase diagram in the field-coupling ratio plane is proposed, where the phases such as the…
Two dimensional van der Waals ferromagnets with honeycomb structures are expected to host the bosonic version of Dirac particles in their magnon excitation spectra. Using inelastic neutron scattering, we study spin wave excitations in polycrystalline CrCl$_3$, which exhibits ferromagnetic honeycomb layers with antiferromagnetic stackings along the $c$-axis. For comparison, polycrystal samples of CrI$_3$ with different grain sizes are also studied. We find that the powder-averaged spin wave spectrum of CrCl$_3$ at $T$ = 2 K can be adequately explained by the two dimensional spin Hamiltonian inc…
In this paper we study transport properties of electrons on the two-dimensional honeycomb lattice. We consider a half-filled system in the vicinity of a symmetry-breaking transition from a semimetallic phase towards an insulating phase with either charge density or spin density wave order. The effect of either order is to break the sublattice inversion symmetry which induces a finite gap for the electronic single-particle excitations. Phenomenologically, such a scenario is described in the framework of a Gross-Neveu theory. We analyze two related formulations of the model by means of (i) a con…
Motivated by the recent numerical evidence[1] of a short-range resonating valence bond state in the honeycomb lattice Hubbard model, we consider Schwinger boson mean field theories of possible spin liquid states on honeycomb lattice. From general stability considerations the possible spin liquids will have gapped spinons coupled to Z$_2$ gauge field. We apply the projective symmetry group(PSG) method to classify possible Z$_2$ spin liquid states within this formalism on honeycomb lattice. It is found that there are only two relevant Z$_2$ states, differed by the value of gauge flux, zero or $π…
The Hubbard model on the honeycomb lattice undergoes a quantum phase transition from a semimetallic to a Mott insulating phase and from a disordered to an anti-ferromagnetically phase. We show that these transitions occur simultaneously and we calculate the critical coupling $U_c=3.835(14)$ as well as the critical exponents $ν=1.181(43)$ and $β=0.898(37)$ which are expected to fall into the $SU(2)$ Gross-Neveu universality class. For this we employ Hybrid Monte Carlo simulations, extrapolate the single particle gap and the spin structure factors to the thermodynamic and continuous time limits,…
Kitaev quantum spin liquid, massively quantum entangled states, is so scarce in nature that searching for new candidate systems remains a great challenge. Honeycomb heterostructure could be a promising route to realize and utilize such an exotic quantum phase by providing additional controllability of Hamiltonian and device compatibility, respectively. Here, we provide epitaxial honeycomb oxide thin film Na3Co2SbO6, a candidate of Kitaev quantum spin liquid proposed recently. We found a spin glass and antiferromagnetic ground states depending on Na stoichiometry, signifying not only the import…
We present a detailed study on the microscopic origin of magnetism in suspended and dielectrically embedded CrI$_3$ monolayer. To this end, we down-fold two distinct minimal generalized Hubbard models with different orbital basis sets from \emph{ab initio} calculations using the constrained random phase approximation. Within mean-field approximation, we show that these models are capable of describing the formation of localized magnetic moments in CrI$_3$ and of reproducing electronic properties of full \emph{ab initio} calculations. We utilize the magnetic force theorem to study microscopic m…
Motivated by recent experiments on Bi$_3$Mn$_4$O$_{12}$(NO$_3$), and a broader interest arising from numerical work on the honeycomb lattice Hubbard model, we have studied the effect of a magnetic field on honeycomb lattice spin models with quantum paramagnetic ground states. For a model with frustrating second-neighbor exchange, $J_2$, we use a Lindemann-like criterion within spin wave theory to show that Néel order melts beyond a critical $J_2$. The critical $J_2$ increases with a magnetic field, implying the existence of a field-induced paramagnet-Néel transition over a range of $J_2$. We a…
We consider the extended half-filled Hubbard model on the honeycomb lattice for second nearest neighbors interactions. Using a functional integral approach, we find that collective fluctuations suppress topological states and instead favor charge ordering, in agreement with previous numerical studies. However, we show that the critical point is not of the putative semimetal-Mott insulator variety. Due to the frustrated nature of the interactions, the ground state is described by a novel hidden {\it metallic} charge order with {\it semi-Dirac} excitations. We conjecture that this transition is …
The ground state phase diagram of the dimerized spin-1/2 XX honeycomb model in presence of a transverse magnetic field (TF) is known. With the absence of the magnetic field, two quantum phases, namely, the Néel and the dimerized phases have been identified. Moreover, canted Néel and the paramagnetic (PM) phases also emerge by applying the magnetic field. In this paper, using two complementary numerical exact techniques, Lanczos exact diagonalization, and Density matrix renormalization group (DMRG) methods, we study this model by focusing on the quantum correlations, the concurrence, and the qu…
We use Quantum Monte-Carlo methods to study the ground state phase diagram of a S=1/2 honeycomb lattice magnet in which a nearest-neighbor antiferromagnetic exchange J (favoring Néel order) competes with two different multi-spin interaction terms: a six-spin interaction Q_3 that favors columnar valence-bond solid (VBS) order, and a four-spin interaction Q_2 that favors staggered VBS order. For Q_3 ~ Q_2 >> J, we establish that the competition between the two different VBS orders stabilizes Néel order in a large swathe of the phase diagram even when J is the smallest energy-scale in the Hamilto…
Li2MnO3 with a S=3/2 two-dimensional Mn honeycomb lattice has a Neel-type antiferromagnetic transition at TN=36 K with a broad maximum in the magnetic susceptibility at TM=48 K. We have investigated site percolation effects by replacing Mn with nonmagnetic Ti, and completed a full phase diagram of Li2Mn1-xTixO3 solid solution systems to find that the antiferromagnetic transition is suppressed continuously without a clear sign of changes in the Neel-type antiferromagnetic structure. The magnetic ordering eventually disappears at a critical concentration of xc=0.7. This experimental observation …
The possible emergence of a spin liquid phase in the half-filled Hubbard model on the honeycomb lattice; a simple model of graphene, is studied using the variational cluster approximation. We found that the critical interaction strength of a magnetic transition is slightly lower than that of the non-magnetic metal-to-insulator transition. Thus a semi-metallic state becomes a magnetic insulator as the interaction strength increases and a non-magnetic insulating state does not occur. Therefore a spin liquid state characterized by an insulating state without long range order, is not realized in t…
We study the spin-1 honeycomb lattice magnets with frustrated exchange interactions. The proposed microscopic spin model contains first and second neighbor Heisenberg interactions as well as the single-ion anisotropy. We establish a rich phase diagram that includes a featureless quantum paramagnet and various spin spiral states induced by the mechanism of order by quantum disorder. Although the quantum paramagnet is dubbed featureless, it is shown that, the magnetic excitations develop a contour degeneracy in the reciprocal space at the band minima. These contour degenerate excitations are res…
Phase transition in a honeycomb lattice is studied by the means of the two dimensional Hubbard model and the exact diagonalization dynamical mean field theory at zero temperature. At low energies, the dispersion relation is shown to be a linear function of the momentum. In the limit of weak interactions, the system is in the semi-metal phase. By increasing the on site interaction a semi-metal to insulator transition takes place in the paramagnetic phase. Calculation of double occupancy shows such a phase transition is of the second order. The respective phase transition point and critical on-s…
Less common ligand coordination of transition-metal centers is often associated with peculiar valence-shell electron configurations and outstanding physical properties. One example is the Fe$^+$ ion with linear coordination, actively investigated in the research area of single-molecule magnetism. Here we address the nature of 3$d^9$ states for Cu$^{2+}$ ions sitting in the center of trigonal bipyramidal ligand cages in the quasi-two-dimensional honeycomb compound InCu$_{2/3}$V$_{1/3}$O$_3$, whose unusual magnetic properties were intensively studied in the recent past. In particular, we discuss…
We study a frustrated spin-$\frac{1}{2}$ $J_{1}$--$J_{2}$--$J_{3}$--$J_{1}^{\perp}$ Heisenberg antiferromagnet on an $AA$-stacked bilayer honeycomb lattice. In each layer we consider nearest-neighbor (NN), next-nearest-neighbor, and next-next-nearest-neighbor antiferromagnetic (AFM) exchange couplings $J_{1}$, $J_{2}$, and $J_{3}$, respectively. The two layers are coupled with an AFM NN exchange coupling $J_{1}^{\perp}\equivδJ_{1}$. The model is studied for arbitrary values of $δ$ along the line $J_{3}=J_{2}\equivαJ_{1}$ that includes the most highly frustrated point at $α=\frac{1}{2}$, where …
Quantum spin liquids are materials that feature quantum entangled spin correlations and avoid magnetic long-range order at T = 0 K. Particularly interesting are two-dimensional honeycomb spin lattices where a plethora of exotic quantum spin liquids have been predicted. Here, we experimentally study an effective S=1/2 Heisenberg honeycomb lattice with competing nearest and next-nearest neighbor interactions. We demonstrate that YbBr$_3$ avoids order down to at least T=100 mK and features a dynamic spin-spin correlation function with broad continuum scattering typical of quantum spin liquids nea…
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 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 applied magnetic field, consistent with …
We have combined single crystal neutron and x-ray diffractions to investigate the magnetic and crystal structures of the honeycomb lattice $\rm Na_2IrO_3$. The system orders magnetically below $18.1(2)$ K with Ir$^{4+}$ ions forming zigzag spin chains within the layered honeycomb network with ordered moment of $\rm 0.22(1) μ_B$/Ir site. Such a configuration sharply contrasts the N{é}el or stripe states proposed in the Kitaev-Heisenberg model. The structure refinement reveals that the Ir atoms form nearly ideal 2D honeycomb lattice while the $\rm IrO_6$ octahedra experience a trigonal distortio…
We study the extended Kitaev-Heisenberg (EKH) quantum spin model by adding bond-dependent off-diagonal Heisenberg term into the original KH model, which was recently proposed to describe the honeycomb Iridates. A rigorous mathematical mapping of spin operators reveals the intrinsic symmetry of the model Hamiltonian. By employing an unbiased numerical entanglement renormalization method based on tensor network ansatz, we obtain the global phase diagram containing eight distinct quantum phases. By using the dual mapping of spin operators, each of the individual magnetic phase in the global phase…
Puzzled by the indication of a new critical theory for the spin-1/2 Heisenberg model with a spatially staggered anisotropy on the square lattice as suggested in \cite{Wenzel08}, we study a similar anisotropic spin-1/2 Heisenberg model on the honeycomb lattice. The critical point where the phase transition occurs due to the dimerization as well as the critical exponent $ν$ are analyzed in great detail. Remarkly, using most of the available data points in conjunction with the expected finite-size scaling ansatz with a sub-leading correction indeed leads to a consistent $ν= 0.691(2)$ with that ca…
Motivated by recent experiments on the spin-3/2 frustrated bilayer honeycomb antiferromagnet Bi$_3$Mn$_4$O$_{12}$(NO$_3$), we study the spin-S Heisenberg model on the honeycomb lattice with various additional exchange interactions which frustrate Néel order. Using spin wave theory, exact diagonalization, and bond operator theory, we consider the effects of (i) second-neighbor exchange, (ii) biquadratic exchange for $S = 3/2$ which leads to an AKLT valence bond solid, and (iii) bilayer coupling which leads to an interlayer dimer solid. We show that the resulting paramagnetic states undergo a tr…
Quantum phase transitions in the Hubbard model on the honeycomb lattice are investigated in the variational cluster approximation. The critical interaction for the paramagnetic to antiferromagnetic phase transition is found to be in remarkable agreement with a recent large-scale quantum Monte Carlo simulation. Calculated staggered magnetization increases continuously with $U$ and thus we find the phase transition is of a second order. We also find that the semimetal-insulator transition occurs at infinitesimally small interaction and thus a paramagnetic insulating state appears in a wide inter…
The pseudo-magnetic field created by a non-uniform unaxial strain is introduced into the antiferromagnetic honeycomb nanoribbons. The formation of magnon pseudo-Landau levels, which appear from the upper end of the spectrum and whose level spacings are proportional to the square root of the level index, is revealed by the linear spin-wave theory. The antiferromagnetic order is gradually weakened along the $y$-direction by the strain. At large enough strength, the system is decoupled into isolated zigzag chains near the upper boundary, and demonstrates one-dimensional magnetic property there. W…
In this paper a geometric phase of the Kitaev honeycomb model is derived and proposed to characterize the topological quantum phase transition. The simultaneous rotation of two spins is crucial to generate the geometric phase for the multi-spin in a unit-cell unlike the one-spin case. It is found that the ground-state geometric phase, which is non-analytic at the critical points, possesses zigzagging behavior in the gapless $B$ phase of non-Abelian anyon excitations, but is a smooth function in the gapped $A$ phase. Furthermore, the finite-size scaling behavior of the non-analytic geometric ph…
The real-space RG approach is applied to study critical temperatures of system consisting of interacting spin chains of spin S=1 with an inner antiferromagnetic exchange which form a honeycomb crystal lattice. Using anisotropic Heisenberg model we calculate critical temperature as a function of anisotropic parameter and the ratio of interchain and intrachain interactions. A comparison our results with those obtained from RGRS calculations for the same model of spin-1/2 on a square lattice is given.
We present a functional renormalization group investigation of an Euclidean three-dimensional matrix Yukawa model with U(N) symmetry, which describes N = 2 Weyl fermions that effectively interact via a short-range repulsive interaction. This system relates to an effective low-energy theory of spinless electrons on the honeycomb lattice and can be seen as a simple model for suspended graphene. We find a continuous phase transition characterized by large anomalous dimensions for the fermions and composite degrees of freedom. The critical exponents define a new universality class distinct from Gr…
We investigate spinon band topology and engineering from the interplay between long-ranged magnetic order and fractionalized spinons, as well as Zeeman coupling under external magnetic fields, in honeycomb lattice magnets. The synergism of Néel order and magnetic fields could reconstruct the spinon bands and drive a topological phase transition from the coexisting phase of long-ranged order and chiral spin liquid with semion topological order to the conventional magnetic order. Our prediction can be immediately tested through thermal Hall transport measurements among the honeycomb lattice magn…
We numerically investigate the critical behavior of the Hubbard model on the honeycomb and the $π$-flux lattice, which exhibits a direct transition from a Dirac semimetal to an antiferromagnetically ordered Mott insulator. We use projective auxiliary-field quantum Monte Carlo simulations and a careful finite-size scaling analysis that exploits approximately improved renormalization-group-invariant observables. This approach, which is successfully verified for the three-dimensional XY transition of the Kane-Mele-Hubbard model, allows us to extract estimates for the critical couplings and the cr…
Microscopic origin of the ferromagnetic (FM) exchange coupling in CrCl$_3$ and CrI$_3$, their common aspects and differences, are investigated on the basis of density functional theory combined with realistic modeling approach for the analysis of interatomic exchange interactions. We perform a comparative study based on the pseudopotential and linear muffin-tin orbital methods by treating the effects of electron exchange and correlation in GGA and LSDA, respectively. The results of ordinary band structure calculations are used in order to construct the minimal tight-binding type models describ…
The Curie constants $C^{*} = \lim_{T\rightarrow 0}Tχ_{\text{imp}}$ of a spin-1/2 and a spin-1 impurities are calculated using the quantum Monte Carlo simulations. Here the impurity susceptibility $χ_{\text{imp}}$ is the difference between the uniform susceptibilities with and without the impurity and $T$ is the temperature. Moreover, the two-dimensional quantum $JQ_3$ model on the honeycomb lattice is considered as the host system. $Tχ_{\text{imp}}$ as a function $T$ is investigated in great detail. Remarkably, our data indicate strongly that $C^* > 0.25$ and $C^* > 2/3$ for the spin-1/2 and t…
We investigate the ordering instability of interacting (and for simplicity, spinless) fermions on graphene's honeycomb lattice by numerically computing the Hartree self-consistent solution for the charge-density-wave order parameter in presence of both uniform and non-uniform magnetic fields. For a uniform field the overall behavior of the order parameter is found to be in accord with the continuum theory. In the inhomogeneous case, the spatial profile of the order parameter resembles qualitatively the form of the magnetic field itself, at least when the interaction is not overly strong. We fi…
Geometric Approach to the High-Throughput Identification of Honeycomb Materials
Stewart Blusson Quantum Matter Institute, University of British Columbia（不列颠哥伦比亚大学斯特瓦特·布拉斯量子物质研究所）；Department of Physics & Astronomy, University of British Columbia（不列颠哥伦比亚大学物理与天文系）；Canadian Institute for Advanced Research (CIFAR)（加拿大高级研究院）
Phase transitions in the Hubbard model and ionic Hubbard model at half-filling on the honeycomb lattice are investigated in the strong coupling perturbation theory which corresponds to an expansion in powers of the hopping $t$ around the atomic limit. Within this formulation we find analytic expressions for the single-particle spectrum, whereby the calculation of the insulating gap is reduced to a simple root finding problem. This enables high precision determination of the insulating gap that does not require any extrapolation procedure. The critical value of Mott transition on the honeycomb …
We propose an experimental setup using ultracold atoms to implement a bilayer honeycomb lattice with Bernal stacking. In 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 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 occ…
We take advantage of recent improvements in the grand canonical Hybrid Monte Carlo algorithm, to perform a precision study of the single-particle gap in the hexagonal Hubbard model, with on-site electron-electron interactions. After carefully controlled analyses of the Trotter error, the thermodynamic limit, and finite-size scaling with inverse temperature, we find a critical coupling of $U_c/κ=3.834(14)$ and the critical exponent $zν=1.185(43)$. Under the assumption that this corresponds to the expected anti-ferromagnetic Mott transition, we are also able to provide a preliminary estimate $β=…
Temperature and field dependence of collective spin excitations or magnon in monolayer honeycomb spin lattices is investigated using an anisotropic exchange XZ-Heisenberg model in an external field. Magnetic phase transition in the presence of the transverse field is the spin reorientation (SR) transition with magnon intensity existing above the SR temperature. The transverse field either decreases or sustains the spin-wave intensity in the temperature region below or above the SR temperature, respectively. The gap of the zero-momentum low-energy magnon branch closes at the SR transverse field…
We derive the microscopic spin Hamiltonian for rhombohedral CrI$_3$ using extensive first-principles density functional theory (DFT) calculations which incorporate spin-orbit coupling and Hubbard U. Our calculations indicate a dominant nearest-neighbor ferromagnetic Heisenberg exchange with weaker further-neighbor Heisenberg terms. In addition, we find a Dzyaloshinskii-Moriya interaction which primarily drives a topological gap in the spin-wave spectrum at the Dirac point, and uncover a non-negligible antiferromagnetic Kitaev coupling between the S=3/2 Cr moments. The out-of-plane magnetic mom…
Spinless fermions on the honeycomb lattice with repulsive nearest-neighbor interactions are known to harbour a quantum critical point at half-filling, with critical behaviour in the Gross-Neveu (chiral Ising) universality class. The critical interaction strength separates a weak-coupling semimetallic regime from a commensurate charge-density-wave phase. The phase diagram of this basic model of correlated fermions on the honeycomb lattice beyond half-filling is, however, less well established. Here, we perform an analysis of its many-body instabilities using the functional renormalization group…
Despite being relevant to better understand the properties of honeycomb-like systems, as graphene-based compounds, the electron-phonon interaction is commonly disregarded in theoretical approaches. That is, the effects of phonon fields on \textit{interacting} Dirac electrons is an open issue, in particular when investigating long-range ordering. Thus, here we perform unbiased quantum Monte Carlo simulations to examine the Hubbard-Holstein model (HHM) in the half-filled honeycomb lattice. By performing careful finite-size scaling analysis, we identify semimetal-to-insulator quantum critical poi…
