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We show that the origin of the antiferromagnetic coupling in spin-1 triangulene chains, which were recently synthesized and measured by Mishra et al. Nature 598, 287-292 (2021) originates from a superexchange mechanism. This process, mediated by inter-triangulene states, opens the possibility to control parameters in the effective bilinear-biquadratic spin model. We start from the derivation of an effective tight-binding model for triangulene chains using a combination of tight-binding and Hartree-Fock methods fitted to hybrid density functional theory results. Next, correlation effects are investigated within the configuration interaction method. Our low-energy many-body spectrum for $N_{\rm Tr}=2$ and $N_{\rm Tr}=4$ triangulene chains agree well with the bilinear-biquadratic spin-1 chain antiferromagnetic model when indirect coupling processes, and superexchange coupling between triangulene spins are taken into account.

We present here a Hofstadter's butterfly spectrum for the magic angle twisted bilayer graphene obtained using an ab initio based multi-million atom tight-binding model. We incorporate a hexagonal boron nitride substrate and out-of-plane atomic relaxation. The effects of a magnetic field are introduced via the Peierls modification of the long-range tight-binding matrix elements and the Zeeman spin splitting effects. A nanoribbon geometry is studied, and the quantum size effects for the sample widths up to 1 $\mu$m are analyzed both for a large energy window and for the flatband around the Fermi level. For sufficiently wide ribbons, where the role of the finite geometry is minimized, we obtain and plot the Hofstadter spectrum and identify the in-gap Chern numbers by counting the total number of chiral edge states crossing these gaps. Subsequently, we examine the Wannier diagrams to identify the insulating states at charge neutrality. We establish the presence of three types of electronic states: moir\'e, mixed, and conventional. These states describe both the bulk Landau levels and the edge states crossing gaps in the spectrum. The evolution of the bulk moir\'e flatband wavefunctions in the magnetic field is investigated, predicting a decay of the electronic density from the moir\'e centers as the magnetic flux increases. Furthermore, the spatial properties of the three types of edge states are studied, illustrating the evolution of their localization as a function of the nanoribbon momentum.

Moir\'e materials are artificial crystals formed at van der Waals heterojunctions that have emerged as a highly tunable platform to realize much of the rich quantum physics of electrons in atomic scale solids, also providing opportunities to discover new quantum phases of matter. Here we use finite-size exact diagonalization methods to explore the physics of single-band itinerant electron ferromagnetism in semiconductor moir\'e materials. We predict where ferromagnetism is likely to occur in triangular-lattice moir\'e systems, and where it is likely to yield the highest Curie temperatures., Comment: 17 pages, 15 figures

Recent experiments have established that semiconductor-based moir\'e materials can host incompressible states at a series of fractional moir\'e-miniband fillings. These states have been identified as generalized Wigner crystals in which electrons localize on a subset of the available triangular-lattice moir\'e superlattice sites. In this article, we use momentum-space exact diagonalization to investigate the many-body ground state evolution at rational fillings from the weak-hopping classical lattice gas limit, in which only spin degrees-of-freedom are active at low energies, to the strong-hopping metallic regime where the Wigner crystals melt. We specifically address the nature of the magnetic ground states of the generalized Wigner crystals at fillings $\nu$ = 1/3 and $\nu$ = 2/3., Comment: 12 pages, 8 figures

We investigate magnetic properties of quantum dot arrays of moir\'e triangular superlattices. Starting from a reciprocal space model, we use the projection technique to obtain maximally localized Wannier functions and determine generalized Hubbard model parameters. The many-body Hamiltonian is solved using the exact diagonalization method as a function of the number of electrons in differently shaped quantum dots arrays. Finite spin polarization is observed within a wide range of filling factors for small twist angles and sufficiently strong interactions in most of the studied structures. The prospect for a magnetization controlled by applying a displacement field is presented. In the vicinity of half-filling, signatures of Nagaoka ferromagnetism in moir\'e materials are seen, which we demonstrate by comparing results with the corresponding on-site Hubbard model., Comment: 8 pages, 9 figures

The monolayer of $\textrm{CrI}_3$ has been reported to exhibit the ferromagnetic order, with a Curie temperature of $45 K$ and off-plane easy axis, which has attracted much attention in the community of condensed matter physics. Using the Density Matrix Renormalization Group method, we investigate the role of correlation effects and using classical Monte Carlo simulations analyze the nature of phase transitions in the XXZ Hamiltonian on a honeycomb lattice, which can effectively model $\textrm{CrI}_3$. We show, that the magnetic ordering of the Hamiltonian's ground state can be well approximated by classical models in a wide range of an anisotropy parameter space. Using classical Monte Carlo simulations we estimate the Curie temperature of $49.7 K$ which is in good agreement with experimental result.

Moir\'e materials formed in two-dimensional semiconductor heterobilayers are quantum simulators of Hubbard-like physics with unprecedented electron-density and interaction-strength tunability. Compared to atomic scale Hubbard-like systems, electrons or holes in moir\'e materials are less strongly attracted to their effective lattice sites because these are defined by finite-depth potential extrema. As a consequence, non-local interaction terms like interaction-assisted hopping and intersite-exchange are more relevant. We theoretically demonstrate the possibility of tuning the strength of these coupling constants to favor unusual states of matter, including spin liquids, insulating ferromagnets, and superconductors., Comment: 10 pages, 7 figures

We report on finite-size exact-diagonalization calculations in a Hilbert space defined by the continuum-model flat moir\'e bands of magic angle twisted bilayer graphene (MATBG). For moir\'e band filling $3>|\nu|>2$, where superconductivity is strongest, we obtain evidence that the ground state is a spin ferromagnet. Near $|\nu|=3$, we find Chern insulator ground states that have spontaneous spin, valley, and sublattice polarization, and demonstrate that the anisotropy energy in this order-parameter space is strongly band-filling-factor dependent. We emphasize that inclusion of the remote band self-energy is necessary for a reliable description of MATBG flat band correlations., Comment: 7 pages, 3 figures + SM: 7 pages, 14 figures

Moir\'e superlattices formed in two-dimensional semiconductor heterobilayers provide a new realization of Hubbard model physics in which the number of electrons per effective atom can be tuned at will. We report on an exact diagonalization study of the electronic properties of half-filled narrow moir\'e bands in which correlation strengths are varied by changing twist angles or interaction strengths. We construct a phase diagram for the bilayer, identifying where the metal-insulator phase transition occurs, estimating the sizes of the charge gaps in the insulating phase, and commenting on the nature of the transition and the importance of sub-dominant interaction parameters., Comment: 7 pages, 6 figures

Atomic scale defects in semiconductors enable their technological applications and realization of novel quantum states. Using scanning tunneling microscopy and spectroscopy complemented by ab-initio calculations we determine the nature of defects in the anisotropic van der Waals layered semiconductor ReS$_2$. We demonstrate the in-plane anisotropy of the lattice by directly visualizing chains of rhenium atoms forming diamond-shaped clusters. Using scanning tunneling spectroscopy we measure the semiconducting gap in the density of states. We reveal the presence of lattice defects and by comparison of their topographic and spectroscopic signatures with ab initio calculations we determine their origin as oxygen atoms absorbed at lattice point defect sites. These results provide an atomic-scale view into the semiconducting transition metal dichalcogenides, paving the way toward understanding and engineering their properties., Comment: 9 pages, 4 figures; Supp 5 pages, 4 figures

We investigate the stability of the one-dimensional limit of $\nu=1/3$ Laughlin-like fractional Chern insulator with respect to the interband interaction. We propose a construction for the excitations in the infinite-interaction case and show that the energy gap remains finite in the thermodynamic limit. Next, by means of exact diagonalization and Density Matrix Renormalization Group approaches, we consider deviations from ideal dimerization and show that they reduce the stability of the FCI-like states. Finally, to show that our approach is not restricted to one model, we identify the dimer structure behind the thin-torus limit of other system -- the checkerboard lattice., Comment: 22 pages, 7 figures, fixed several typos and one error in the calculation in the appendix (the rotation angle for checkerboard model with t3 - does not alter the conclusions), added bibliographical details

We study the Wigner crystallization on partially filled topological flat bands. We identify the Wigner crystals by analyzing the cartesian and angular Fourier transform of the pair correlation density of the many-body ground state obtained using exact diagonalization. The crystallization strength measured by the magnitude of the Fourier peaks, increases with decreasing particle density. The shape of the resulting Wigner crystals is determined by the boundary conditions of the chosen plaquette and to a large extent independent on the underlying lattice, including its topology, and follows the behavior of classical point particles., Comment: 41 pages, 12 figures. Accepted for publication in New J. Phys.; the discussion of finite size effects is extended, several additional comments are made. The results and interpretation are unchanged

We investigate topological phases in two-dimensional Bi/Sb honeycomb crystals considering planar, buckled, freestanding and deposited on a substrate structures. We use the multi-orbital tight-binding model and compare results with density functional theory methods. We distinguish topological phases by calculating topological invariants, analyze edge states of systems in a ribbon geometry and by looking at their entanglement spectra. We show that weak coupling to the substrate of buckled and planar crystals is sufficient to lead to a transition to the $Z_2$ topological insulator phase. Topological crystalline insulator (TCI) phase exhibits a pair of edge states in the semi-infinite geometry and in the entanglement spectrum. Transport calculations for TCI phases show robust quantized conductance even in a presence of symmetry-breaking disorder., Comment: 6 figures

We investigate topological phase transitions in Chern insulators within three-band models, focusing on the empty band and lowest band populated by spinless fermions. We consider Lieb and kagome lattices and notice phase transitions driven by the hopping integral between nearest-neighbors, which leads to the change of the lowest band Chern number from $C=1$ to $C=-1$. In the single-particle picture, different phases are examined by investigating corresponding entanglement spectra and the evolution of the entanglement entropy. Entanglement spectra reveal the spectral flow characteristic of topologically nontrivial systems before and after phase transitions. For the lowest band with $1/3$ filling, Fractional Chern insulator (FCI) phases are identified by examining the ground state momenta, the spectral flow, and counting of the entanglement energy levels below the gap in the entanglement spectrum. A quasilinear dependence of the entanglement entropy $\alpha(n_A)$ term is observed for FCI phase, similarly to linear behavior expected for Laughlin phase in the fractional quantum Hall effect. At the topological phase transition, for both empty and partially filled lowest bands, the energy gap closure and a discontinuity in the entanglement entropy are observed. This coincides with the divergence of a standard deviation of the Berry curvature. We notice also a phase transition driven by the nearest-neighbor interaction in the Lieb lattice, where the many-body energy gap closes. The phase transitions are shown to be stable for an arbitrary system size, thus predicted to be present in the thermodynamic limit. While our calculations are performed for an interaction energy far exceeding the gap between the two lowest energy bands, we note that the higher band does not affect the phase transitions, however destabilizes FCI phases., Comment: 7 pages, 5 figures

We investigate topological properties of Bi$_{1-x}$Sb$_{x}$ bilayers in the (111) plane using entanglement measures. Electronic structures are studied using multi-orbital tight-binding model, with structural stability confirmed through first-principles calculations. Topologically non-trivial nature of Bi bilayer is proved by the presence of spectral flow in the entanglement spectrum. We consider topological phase transitions driven by a composition change $x$, an applied external electric field in pure Bi, and strain in pure Sb. Composition- and strain-induced phase transitions reveal a finite discontinuity in the entanglement entropy. However, this quantity remains a continuous function of electric field strength, but shows a discontinuity in the first derivative. We relate the difference in behavior of the entanglement entropy to breaking of the inversion symmetry in the last case., Comment: 8 pages, 8 figures

We present here the minimal tight--binding model for a single layer of transition metal dichalcogenides (TMDCs) MX$_{2}$ (M--metal, X--chalcogen) which illuminates the physics and captures band nesting, massive Dirac Fermions and Valley Lande and Zeeman magnetic field effects. TMDCs share the hexagonal lattice with graphene but their electronic bands require much more complex atomic orbitals. Using symmetry arguments, a minimal basis consisting of 3 metal d--orbitals and 3 chalcogen dimer p--orbitals is constructed. The tunneling matrix elements between nearest neighbor metal and chalcogen orbitals are explicitly derived at $K$, $-K$ and $\Gamma$ points of the Brillouin zone. The nearest neighbor tunneling matrix elements connect specific metal and sulfur orbitals yielding an effective $6\times 6$ Hamiltonian giving correct composition of metal and chalcogen orbitals but not the direct gap at $K$ points. The direct gap at $K$, correct masses and conduction band minima at $Q$ points responsible for band nesting are obtained by inclusion of next neighbor Mo--Mo tunneling. The parameters of the next nearest neighbor model are successfully fitted to MX$_2$ (M=Mo, X=S) density functional (DFT) ab--initio calculations of the highest valence and lowest conduction band dispersion along $K-\Gamma$ line in the Brillouin zone. The effective two--band massive Dirac Hamiltonian for MoS$_2$, Lande g--factors and valley Zeeman splitting are obtained.

We investigate electronic and transport properties of bismuth (111) bilayer in the context of stability of its topological properties against different perturbations. The effects of spin-orbit coupling variations, geometry relaxation and an interaction with a substrate are considered. Transport properties are studied in the presence of Anderson disorder. Band structure calculations are performed within multi-orbital tight-binding model and density functional theory methods. A band inversion process in bismuth (111) infinite bilayer and an evolution of edge states dispersion in ribbons as a function of spin-orbit coupling strength are analyzed. A significant change of orbital composition of the conduction and valence bands during a topological phase transition is observed. A topological phase is shown to be robust when the effect of geometry relaxation is taken into account. An interaction with a substrate has similar effect to an external perpendicular electric field. The robust quantized conductance is observed when the Fermi energy lies within the bulk energy gap, where only two counter-propagating edge states are present. For energies where the Fermi level crosses more in-gap states, a scattering is possible between channels lying close in $k-$space. When the energy of edge states overlaps with bulk states, no topological protection is observed.

Both spin and orbital degrees of freedom contribute to the magnetic moment of isolated atoms. However, when inserted in crystals, atomic orbital moments are quenched because of the lack of rotational symmetry that protects them when isolated. Thus, the dominant contribution to the magnetization of magnetic materials comes from electronic spin. Here we show that nanoislands of quantum spin Hall insulators can host robust orbital edge magnetism whenever their highest occupied Kramers doublet is singly occupied, upgrading the spin edge current into a charge current. The resulting orbital magnetization scales linearly with size, outweighing the spin contribution for islands of a few nm in size. This linear scaling is specific of the Dirac edge states and very different from Schrodinger electrons in quantum rings. Modelling Bi(111) flakes, whose edge states have been recently observed, we show that orbital magnetization is robust with respect to disorder, thermal agitation, shape of the island and crystallographic direction of the edges, reflecting its topological protection., Comment: 7 pages, 5 figures, + Supporting Information

The stability of $\nu=1/3$ Fractional Chern Insulator (FCI) phase is analysed on the example of checkerboard lattice undergoing a transition into Lieb lattice. The transition is performed by the addition of a second sublattice, whose coupling to the checkerboard sites is controlled by sublattice staggered potential. We investigate the influence of these sites on the many body energy gap between three lowest energy states and the fourth state. We consider cases with different complex phases acquired in hopping and a model with a flattened topologically nontrivial band. We find that an interaction with the additional sites either open the single-particle gap or enlarge the existing one, which translates into similar effect on the many-particle gap. Evidences of FCI phase for a region in a parameter space with larger energy gap are shown by looking at momenta of the three-fold degenerate ground state, spectral flow, and quasihole excitation spectrum., Comment: 7 pages, 7 figures

The stability of the magnetization in Lieb graphene quantum dots (GQD) against disorder is studied. Such systems exhibit the degenerate shell of edge states in the middle of the energy gap occupied by spin polarized electrons. Disorder affects the energy spectrum and leads to the removal of the degeneracy, and in a consequence the loss of the magnetization. We find that there is a critical value of disorder strength over which the magnetization starts dropping. We first consider GQDs with different shapes and edge termination and compare the effect of bulk and edge disorder. We find that bulk disorder influences the energy spectrum far away from the Fermi level while edge disorder affects states in the vicinity of it. We next focus on Lieb GQDs with a single zigzag edge. The stability of the ferromagnetic order against disorder strength is analyzed for structures with a different edge length. The probability of getting maximal spin polarization is determined., Comment: 15 pages, 3 figures

We present a tight-binding theory of triangular graphene quantum dots (TGQD) with zigzag edge and broken sublattice symmetry in external magnetic field. The lateral size quantization opens an energy gap and broken sublattice symmetry results in a shell of degenerate states at the Fermi level. We derive a semi-analytical form for zero-energy states in a magnetic field and show that the shell remains degenerate in a magnetic field, in analogy to the 0th Landau level of bulk graphene. The magnetic field closes the energy gap and leads to the crossing of valence and conduction states with the zero-energy states, modulating the degeneracy of the shell. The closing of the gap with increasing magnetic field is present in all graphene quantum dot structures investigated irrespective of shape and edge termination., Comment: 8 pages, 7 figures

We present a theory of electronic properties of gated triangular graphene quantum dots with zigzag edges as a function of size and carrier density. We focus on electronic correlations, spin and geometrical effects using a combination of atomistic tight-binding, Hartree-Fock and configuration interaction methods (TB+HF+CI) including long range Coulomb interactions. The single particle energy spectrum of triangular dots with zigzag edges exhibits a degenerate shell at the Fermi level with a degeneracy N_{edge} proportional to the edge size. We determine the effect of the electron-electron interactions on the ground state, the total spin and the excitation spectrum as a function of a shell filling and the degeneracy of the shell using TB+HF+CI for N_{edge} < 12 and approximate CI method for N_{edge}\geq 12. For a half-filled neutral shell we find spin polarized ground state for structures up to N=500 atoms in agreement with previous {\it ab initio} and mean-field calculations, and in agreement with Lieb's theorem for a Hubbard model on a bipartite lattice. Adding a single electron leads to the complete spin depolarization for N_{edge}\leq 9. For larger structures, the spin depolarization is shown to occur at different filling factors. Away from half-fillings excess electrons(holes) are shown to form Wigner-like spin polarized triangular molecules corresponding to large gaps in the excitation spectrum. The validity of conclusions is assessed by a comparison of results obtained from different levels of approximations. While for the charge neutral system all methods give qualitatively similar results, away from the charge neutrality an inclusion of all Coulomb scattering terms is necessary to produce results presented here., Comment: 13 pages, 13 figures

We present theoretical results based on mean-field and exact many-body approaches showing that in bilayer triangular graphene quantum dots with zigzag edges the magnetism can be controlled by an external vertical electric-field. We demonstrate that without electric field the spins of the two layers of the quantum dot interact ferromagnetically. At a critical value of the electric-field, the total spin of the bilayer structure can be turned off or reduced to a single localized spin, a qubit isolated from contacts and free from interaction with nuclear spins., Comment: 4 pages, 5 figures

We present the results of ab-initio density functional theory based calculations of the stability and reconstruction of zigzag edges in triangular graphene quantum dots. We show that, while the reconstructed pentagon-heptagon zigzag edge structure is more stable in the absence of hydrogen, ideal zigzag edges are energetically favored by hydrogen passivation. Zero-energy band exists in both structures when passivated by hydrogen, however in case of pentagon-heptagon zigzag, this band is found to have stronger dispersion, leading to the loss of net magnetization., Comment: 4.2 pages, 5 figures

We present a theory of excitonic processes in gate controlled graphene quantum dots. The dependence of the energy gap on shape, size and edge for graphene quantum dots with up to a million atoms is predicted. Using a combination of tight-binding, Hartree-Fock and configuration interaction methods, we show that triangular graphene quantum dots with zigzag edges exhibit optical transitions simultaneously in the THz, visible and UV spectral ranges, determined by strong electron-electron and excitonic interactions. The relationship between optical properties and finite magnetic moment and charge density controlled by an external gate is predicted., Comment: ~4 pages, 4 figures

We present a theory of graphene quantum rings designed to produce degenerate shells of single particle states close to the Fermi level. We show that populating these shells with carriers using a gate leads to correlated ground states with finite total electronic spin. Using a combination of tight-binding and configuration interaction methods we predict ground state and total spin of the system as a function of the filling of the shell. We show that for smaller quantum rings, the spin polarization of the ground state at half filling depends strongly on the size of the system, but reaches a maximum value after reaching a critical size., Comment: 7 pages, 8 figures

We derive analytical solutions for the zero-energy states of degenerate shell obtained as a singular eigenevalue problem found in tight-binding (TB) Hamiltonian of triangular graphene quantum dots with zigzag edges. These analytical solutions are in agreement with previous TB and density functional theory (DFT) results for small graphene triangles and extend to arbitrary size. We also generalize these solutions to trapezoidal structure which allow us to study bowtie graphene devices., Comment: 4 pages, 4 figures

We present results of tight binding calculations demonstrating existence of degenerate electronic shells of Dirac Fermions in narrow, charge neutral graphene quantum rings. We predict removal of degeneracy with finite magnetic field. We show, using a combination of tight binding and configuration interaction methods, that by filling a graphene ring with additional electrons this carbon based structure with half-filled shell acquires a finite magnetic moment., Comment: 10 pages, 4 figures

When an electron is confined to a triangular atomic thick layer of graphene [1-5] with zig-zag edges, its energy spectrum collapses to a shell of degenerate states at the Fermi level (Dirac point) [6-9]. The degeneracy is proportional to the edge size and can be made macroscopic. This opens up the possibility to design a strongly correlated electronic system as a function of fractional filling of the zero-energy shell, in analogy to the fractional quantum Hall effect in a quasi-two-dimensional electron gas[10], but without the need for a high magnetic field. In this work we show that electronic correlations, beyond the Hubbard model[6,7] and mean-field density functional theory (DFT) [7,8] play a crucial role in determining the nature of the ground state and the excitation spectrum of triangular graphene quantum dots as a function of dot size and filling fraction of the shell of zero-energy states. The interactions are treated by a combination of DFT, tight-binding, Hartree-Fock and configuration interaction methods (TB-HF-CI) and include all scattering and exchange terms within second nearest neighbors as well as interaction with metallic gate. We show that a half filled charge neutral shell leads to full spin polarization of the island but this magnetic moment is completely destroyed by the addition of a single electron, in analogy to the effect of skyrmions on the quantum Hall ferromagnet [11-14] and spin depolarization in electrostatically defined semiconductor quantum dots[15-18]. The depolarization of the ground state is predicted to result in blocking of current through a graphene quantum dot due to spin blockade (SB) [18]., Comment: v2: minor corrections, new format