The electronic bands of twisted bilayer graphene (TBLG) with a large-period moiré superlattice fracture to form narrow Bloch minibands that are spectrally isolated by forbidden energy gaps from remote dispersive bands. When these gaps are sufficiently large, one can study a band-projected Hamiltonian that correctly represents the dynamics within the minibands. This inevitably introduces nontrivial geometrical constraints that arise from the assumed form of the projection. Here we show that this choice has a profound consequence in a low-energy experimentally-observable signature which therefore can be used to tightly constrain the analytic form of the appropriate low-energy theory. We find that this can be accomplished by a careful analysis of the electron density produced by backscattering of Bloch waves from an impurity potential localized on the moiré superlattice scale. We provide numerical estimates of the effect that can guide experimental work to clearly discriminate between competing models for the low-energy band structure.
Currently there is a lively discussion concerning Fermi velocity renormalization in twisted bilayers and several contradicted experimental results are reported. Here we study electronic structures of the twisted bilayers by scanning tunneling microscopy (STM) and spectroscopy (STS). The interlayer coupling strengths between the adjacent bilayers are measured according to energy separations of two pronounced low-energy van Hove singularities (VHSs) in the STS spectra. We demonstrate that there is a large range of values for the interlayer interaction in different twisted bilayers. Below the VHS…
Electronic structures and their Landau quantizations in twisted graphene bilayer and trilayer are investigated using scanning tunnelling microscopy and spectroscopy. In the twisted trilayer, the top graphene layer and second layer are AB (Bernal) stacking and there is a stacking misorientation between the second layer and third layer. Both the twisted bilayer and trilayer exhibit two pronounced low-energy van Hove singularities (VHSs) in their spectra. Below the VHSs, the observed Landau level quantization in the twisted bilayer is identical to that of massless Dirac fermion in graphene monola…
We have studied the phonon specific heat in single-layer, bilayer and twisted bilayer graphene. The calculations were performed using the Born-von Karman model of lattice dynamics for intralayer atomic interactions and spherically symmetric interatomic potential for interlayer interactions. We found that at temperature T<15 K, specific heat varies with temperature as T^n, where n = 1 for graphene, n = 1.6 for bilayer graphene and n = 1.3 for the twisted bilayer graphene. The phonon specific heat reveals an intriguing dependence on the twist angle in bilayer graphene, which is particularly pron…
We examine the quantum Hall effect in bilayer graphene grown on Cu substrates by chemical vapor deposition. Spatially resolved Raman spectroscopy suggests a mixture of Bernal (A-B) stacked and rotationally faulted (twisted) domains. Magnetotransport measurements performed on bilayer domains with a wide 2D band reveal quantum Hall states (QHSs) at filling factors $ν=4, 8, 12$ consistent with a Bernal stacked bilayer, while magnetotransport measurements in bilayer domains defined by a narrow 2D band show a superposition of QHSs of two independent monolayers. The analysis of the Shubnikov-de Haas…
Based on ab initio calculations, we study the effect of intercalating twisted bilayer graphene with carbon. Surprisingly, we find that the intercalant pulls the atoms in the two layers closer together locally when placed in certain regions in between the layers, and the process is energetically favorable as well. This arises because in these regions of the supercell, the local environment allows the intercalant to form tetrahedral bonding with nearest atoms in the layers. Intercalating AB- or AA-bilayer graphene with carbon does not produce this effect; therefore, the nontrivial effect owes it…
We study the Landau quantization of the electronic spectrum for graphene bilayers that are rotationally faulted to produce periodic superlattices. Commensurate twisted bilayers exist in two families distinguished by their sublattice exchange parity. We show that these two families exhibit distinct Landau quantized spectra distinguished both by the interlayer coupling of their zero modes and by an amplitude modulation of their spectra at energies above their low energy interlayer coherence scales. These modulations can provide a powerful experimental probe of the magnitude of a weak coherence s…
The interlayer magnetic interaction in bilayer CrI$_3$ plays a crucial role for its device applications. In this work, we studied the interlayer magnetic interaction in $π/3$-twisted bilayer CrI$_3$ using first-principles calculations. Our calculations show that the interlayer coupling can be ferromagnetic or antiferromagnetic depending crucially on lateral shift. The strongest antiferromagnetic interlayer interaction appears in the $\bar{A}A$-stacking. The magnetic force theory calculations demonstrate that such an antiferromagnetic interaction is dominanted by the $e_g$-$e_g$ channel. Partic…
We have studied how a generic bilayer kagome lattice behave upon layer rotation. We employed a Tight Binding model with one orbital per site and found (i) for low rotational angles, and at low energies, the same flat bands structure like in twisted bilayer graphene; though, for a larger value of the magic angle. Moreover, (ii) at high energies, due to the superstructure symmetry regions, we found the characteristics three band dispersion of the kagome lattice. In the latter, its band width decreases for lower angles confining them within a few meV. Therefore, we found in twisted kagome lattice…
We consider the electronic structure of a slightly twisted graphene bilayer and show the coexistence of van Hove singularities (VHSs) and superlattice Dirac points in a continuum approximation. The graphene-on-graphene moiré pattern gives rise to a periodic electronic potential, which leads to the emergence of the superlattice Dirac points due to the chiral nature of the charge carriers. Owning to the distinguishing real and reciprocal structures, the sublattice exchange even and odd structures of the twisted graphene bilayer (the two types of commensurate structures) result in two different s…
Using a multiscale computational approach, we probe the origin and evolution of ultraflatbands in moiré superlattices of twisted bilayer MoS$_2$, a prototypical transition metal dichalcogenide. Unlike twisted bilayer graphene, we find no unique magic angles in twisted bilayer MoS$_2$ for flatband formation. Ultraflatbands form at the valence band edge for twist angles ($θ$) close to 0$^\circ$ and at both the valence and conduction band edges for $θ$ close to 60$^\circ$, and have distinct origins. For$ θ$ close to 0$^\circ$, inhomogeneous hybridization in the reconstructed moiré superlattice is…
The perfect transmission in graphene monolayer and the perfect reflection in Bernal graphene bilayer for electrons incident in the normal direction of a potential barrier are viewed as two incarnations of the Klein paradox. Here we show a new and unique incarnation of the Klein paradox. Owing to the different chiralities of the quasiparticles involved, the chiral fermions in twisted graphene bilayer shows adjustable probability of chiral tunnelling for normal incidence: they can be changed from perfect tunnelling to partial/perfect reflection, or vice versa, by controlling either the height of…
The electronic dispersion of a graphene bilayer is highly dependent on rotational mismatch between layers and can be further manipulated by electrical gating. This allows for an unprecedented control over electronic properties and opens up the possibility of flexible band structure engineering. Here we present novel magnetotransport data in a twisted bilayer, crossing the energetic border between decoupled monolayers and coupled bilayer. In addition a transition in Berry phase between pi and 2pi is observed at intermediate magnetic fields. Analysis of Fermi velocities and gate induced charge c…
We theoretically investigated phonon dispersion in AA-stacked, AB-stacked and twisted bilayer graphene with various rotation angles. The calculations were performed using the Born-von-Karman model for the intra-layer atomic interactions and the Lennard-Jones potential for the inter-layer interactions. It was found that the stacking order affects the out-of-plane acoustic phonon modes the most. The difference in the phonon densities of states in the twisted bilayer graphene and in AA- or AB-stacked bilayer graphene appears in the phonon frequencies range 90 - 110 1/cm. Twisting bilayer graphene…
Atomic defects have a significant impact in the low-energy properties of graphene systems. By means of first-principles calculations and tight-binding models we provide evidence that chemical impurities modify both the normal and the superconducting states of twisted bilayer graphene. A single hydrogen atom attached to the bilayer surface yields a triple-point crossing, whereas self-doping and three-fold symmetry-breaking are created by a vacant site. Both types of defects lead to time-reversal symmetry-breaking and the creation of local magnetic moments. Hydrogen-induced magnetism is found to…
Coherent motion of the electrons in the Bloch states is one of the fundamental concepts of the charge conduction in solid state physics. In layered materials, however, such a condition often breaks down for the interlayer conduction, when the interlayer coupling is significantly reduced by e.g. large interlayer separation. We report that complete suppression of coherent conduction is realized even in an atomic length scale of layer separation in twisted bilayer graphene. The interlayer resistivity of twisted bilayer graphene is much higher than the c-axis resistivity of Bernal-stacked graphite…
In this paper, the electronic properties of 30° twisted double bilayer graphene, which loses the translational symmetry due to the incommensurate twist angle, are studied by means of the tight-binding approximation. We demonstrate the interlayer decoupling in the low-energy region from various electronic properties, such as the density of states, effective band structure, optical conductivity and Landau level spectrum. However, at Q points, the interlayer coupling results in the appearance of new Van Hove singularities in the density of states, new peaks in the optical conductivity and importa…
The generalized tight-binding model is developed to investigate the magneto-electronic properties in twisted bilayer graphene system. All the interlayer and intralayer atomic interactions are included in the Moire superlattice. The twisted bilayer graphene system is a zero-gap semiconductor with double-degenerate Dirac-cone structures, and saddle-point energy dispersions appearing at low energies for cases of small twisting angles. There exist rich and unique magnetic quantization phenomena, in which many Landau-level subgroups are induced due to specific Moire zone folding through modulating …
We present electronic structure calculations of twisted double bilayer graphene (TDBG): A tetralayer graphene structure composed of two AB-stacked graphene bilayers with a relative rotation angle between them. Using first-principles calculations, we find that TDBG is semiconducting with a band gap that depends on the twist angle, that can be tuned by an external electric field. The gap is consistent with TDBG symmetry and its magnitude is related to surface effects, driving electron transfer from outer to inner layers. The surface effect competes with an energy upshift of localized states at i…
The interlayer coupling of twisted bilayer graphene could markedly affect its electronic band structure. A current challenge required to overcome in experiment is how to precisely control the coupling and therefore tune the electronic properties of the bilayer graphene. Here, we describe a facile method to modulate the local interlayer coupling by adsorption of single molecule magnets onto the twisted bilayer graphene and report the characterization of its electronic band structure using scanning tunneling microscopy and spectroscopy. The low-energy Van Hove singularities (VHSs) and superlatti…
The methods for realizing of non-Abelian gauge potentials have been proposed in many different systems in condensed matter1-5. The simplest realization among them may be in a graphene bilayer obtained by slightly relative rotation between the two layers4. Here we report the experimental evidence for non-Abelian gauge potentials in twisted graphene bilayers by scanning tunnelling microscopy and spectroscopy. At a magic twisted angle, theta ~ (1.11+/-0.05)deg, a pronounced sharp peak, which arises from the nondispersive flat bands at the charge neutrality point, are observed in the tunnelling de…
Moiré materials have become one of the most active fields in material science in recent years due to their high tunability, and their unique properties emerge from the Moiré-scale structure modulation. Here, we propose twisted bilayer Bi$_2$(Te$_{1-x}$Se$_x$)$_3$ as a new Moiré material where the Moiré-scale modulation induces a topological phase transition. We show, in twisted bilayer Bi$_2$(Te$_{1-x}$Se$_x$)$_3$, a topological insulator domain and a normal insulator domain coexist in the Moiré lattice structure, and edge states on the domain boundary make nearly flat bands that dominate the …
A remarkable feature of the band structure of bilayer graphene at small twist angle is the appearance of isolated bands near neutrality, whose bandwidth can be reduced at certain magic angles (eg. $θ\sim 1.05^\circ$). In this regime, correlated insulating states and superconductivity have been experimentally observed. A microscopic description of these phenomena requires an understanding of universal aspects of the band structure, which we discuss here. First, we point out the importance of emergent symmetries, such as valley conservation, which are excellent symmetries in the limit of small t…
The electronic band structure of twisted bilayer graphene develops van Hove singularities whose energy depends on the twist angle between the two layers. Using Raman spectroscopy, we monitor the evolution of the electronic band structure upon doping using the G peak area which is enhanced when the laser photon energy is resonant with the energy separation of the van Hove singularities. Upon charge doping, the Raman G peak area initially increases for twist angles larger than a critical angle and decreases for smaller angles. To explain this behavior with twist angle, the energy of separation o…
Model description of patterns of atomic displacements in twisted bilayer systems has been proposed. The model is based on the consideration of several dislocation ensembles, employing a language that is widely used for grain boundaries and film/substrate systems. We show that three ensembles of parallel screw dislocations are sufficient both to describe the rotation of the layers as a whole, and for the vortex-like displacements resulting from elastic relaxation. The results give a clear explanation of the observed features of the structural state such as vortices, accompanied by alternating s…
Twisted bilayer systems with discrete magic angles, such as twisted bilayer graphene featuring moiré superlattices, provide a versatile platform for exploring novel physical properties. Here, we discover a class of superflat bands in general twisted bilayer systems beyond the low-energy physics of magic-angle twisted counterparts. By considering continuous lattice dislocation, we obtain intrinsic localized states, which are spectrally isolated at lowest and highest energies and spatially centered around the AA stacked region, governed by the macroscopic effective energy potential well. Such lo…
Twisted bilayer graphene offers a unique bilayer two-dimensional-electron system where the layer separation is only in sub-nanometer scale. Unlike Bernal-stacked bilayer, the layer degree of freedom is disentangled from spin and valley, providing eight-fold degeneracy in the low energy states. We have investigated broken-symmetry quantum Hall (QH) states and their transitions due to the interplay of the relative strength of valley, spin and layer polarizations in twisted bilayer graphene. The energy gaps of the broken-symmetry QH states show an electron-hole asymmetric behaviour, and their dep…
Twisted van der Waals bilayers provide an ideal platform to study the electron correlation in solids. Of particular interest is the 30 degree twisted bilayer honeycomb lattice system, which possesses an incommensurate Moire pattern and uncommon electronic behaviors may appear due to the absence of phase coherence. Such system is extremely sensitive to further twist and many intriguing phenomena will occur. In this work, we show that due to the twist induced spatial inhomogeneity of interlayer coupling, there emerges an U(1) gauge field in magnetic transition-metal dichalcogenides (TMD) bilayer…
We construct a continuum model for the Moiré superlattice of twisted bilayer MnBi$_2$Te$_4$, and study the band structure of the bilayer in both ferromagnetic (FM) and antiferromagnetic (AFM) phases. We find the system exhibits highly tunable Chern bands with Chern number up to $3$. We show that a twist angle of $1^\circ$ turns the highest valence band into a flat band with Chern number $\pm1$ that is isolated from all other bands in both FM and AFM phases. This result provides a promising platform for realizing time-reversal breaking correlated topological phases, such as fractional Chern ins…
Recent studies show that two low-energy Van Hove singularities (VHSs) seen as two pronounced peaks in the density of states (DOS) could be induced in twisted graphene bilayer. Here, we report angle dependent VHSs of slightly twisted graphene bilayer studied by scanning tunneling microscopy and spectroscopy. We show that energy difference of the two VHSs follows \DeltaEvhs ~ \hbarνF\DeltaK between 1.0^{\circ} and 3.0^{\circ} (here νF ~ 1.1\times106 m/s is the Fermi velocity of monolayer graphene, \DeltaK = 2Ksin(θ/2) is the shift between the corresponding Dirac points of the twisted graphene bi…
The existence of Bloch flat bands provides an facile pathway to realize strongly correlated phenomena in materials. Using density-functional theory and tight-binding approach, we show that the flat bands can form in twisted bilayer of hexagonal boron nitride ($h$BN). However, unlike the twisted graphene bilayer where a magic angle is needed to form the flat band, for the polar $h$BN, the flat bands can appear as long as the twisted angle is less than certain critical values. Our simulations reveal that the valence band maximum (conduction band minimum) states are predominantly resided in the r…
We analyze the quantum Hall effect in single layer graphene with bilayer stripe defects. Such defects are often encountered at steps in the substrate of graphene grown on silicon carbide. We show that AB or AA stacked bilayer stripes result in large Hall conductivity fluctuations that destroy the quantum Hall plateaux. The fluctuations are a result of the coupling of edge states at opposite edges through currents traversing the stripe. Upon rotation of the second layer with respect to the continuous monolayer (a twisted-bilayer stripe defect), such currents decouple from the extended edge stat…
We derive a general relation between the stacking vector ${\bf u}$ describing the relative shift of two layers of bilayer graphene and the Chern index. We find $C = ν- \text{sign}\left(|V_{AB}|-|V_{BA}|\right)$, where $ν$ is a valley index and $|V_{αβ}|$ the absolute value of stacking potentials that depend on ${\bf u}$ and that uniquely determine the interlayer interaction; AA stacking plays no role in the topological character. With this expression we show that while ideal and relaxed minimally twisted bilayer graphene appear so distinct as to be almost different materials, their Chern index…
Twisted bilayer graphene (TBG) exhibits fascinating correlation-driven phenomena like the superconductivity and Mott insulating state, with flat bands and a chiral lattice structure. We find by quantum transport calculations that the chirality leads to a giant unidirectional magnetoresistance (UMR) in TBG, where the unidirectionality refers to the resistance change under the reversal of the direction of the current or magnetic field. We point out that flat bands significantly enhance this effect. The UMR increases quickly upon reducing the twist angle and reaches about 20\% for an angle of 1.5…
We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of 7.34$^\circ$ and 2.45$^\circ$. From the energetics of lithium absorption we demonstrate that for low Li concentration the intercalants cluster in the AA regions with double the density of a uniform distribution. The charge donated by the Li atoms to the graphene layers results in modifications to the band structure that can be qualitatively captured using a continu…
Twisted bilayer graphenes with magical angle exhibit strongly correlated electronic properties because of the isolated flat band at the Fermi level. We studied the twisted bilayer graphene with substrates on both layers. The substrate induce Kekul$\acute{e}$ distortion for each graphene layer. The systems are investigated by both continuous Dirac Fermion model and tight binding model. The two investigations give similar conclusion that isolated flat band with ultra-narrow bandwidth could appear.
We predict twisted double bilayer graphene to be a versatile platform for the realization of fractional Chern insulators readily targeted by tuning the gate potential and the twist angle. Remarkably, these topologically ordered states of matter, including spin singlet Halperin states and spin polarized states in Chern number $\mathcal C=1$ and $\mathcal{C}= 2$ bands, occur at high temperatures and without the need for an external magnetic field.
By using the first-principles method based on density of functional theory, we study the electronic properties of twisted bilayer graphene with some specific twist angles and interlayer spacings. With the decrease of the twist angle(the unit cell becomes larger), the energy band becomes narrower and Coulomb repulsion increases, leading to the enhancement of electronic correlation; On the other hand, as the interlayer spacing decreases and the interlayer coupling becomes stronger, the correlation becomes stronger. By tuning the interlayer coupling, we can realize the strongly correlated state w…
We explore the moiré magnon bands in twisted bilayer magnets with next-nearest neighboring Dzyaloshinskii-Moriya interactions, assuming that the out-of-plane collinear magnetic order is preserved under weak interlayer coupling. By calculating the magnonic band structures and the topological Chern numbers for four representative cases, we find that (i) the valley moiré bands are extremely flat over a wide range of continuous twist angles; (ii) the topological Chern numbers of the lowest few flat bands vary significantly with the twist angle; and (iii) the lowest few topological flat bands in bi…
Owing to the interaction between the layers, the twisted bilayer two-dimensional materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart, and have attracted tremendous interests in current physical research community. By means of first-principles and tight-binding model calculations, the electronic properties of twisted bilayer biphenylene carbon are systematically investigated in this paper. The results indicate that the effect of twist will not only leads to a phase transition from semiconductor to metal, but also an adjustable band gap in…
We show that the twisted graphene bilayer can reveal unusual topological properties at low energies, as a consequence of a Dirac-point splitting. These features rely on a symmetry analysis of the electron hopping between the two layers of graphene and we derive a simplified effective low-energy Hamiltonian which captures the essential topological properties of twisted bilayer graphene. The corresponding Landau levels peculiarly reveal a degenerate zero-energy mode which cannot be lifted by strong magnetic fields.
We study the edge states of twisted bilayer graphene and their topological origin. We show that the twisted bilayer graphene has special edge states associated with the moiré pattern, and the emergence of these moiré edge states is linked with the sliding Chern number, which describes topological charge pumping caused by relative interlayer sliding. When one layer of the twisted bilayer is relatively slid with respect to the other layer, the edge states are transferred from a single band to another across the band gap, and the number of the edge states pumped in a sliding cycle is shown to be …
We introduce a minimum tight-binding model with only three parameters extracted from graphene and untwisted bilayer graphene. This model reproduces quantitatively the electronic structure of not only these two systems and bulk graphite near the Fermi level, but also that of twisted bilayer graphene including the value of the magic angle, at which bands at $E_F$ flatten without overlap and two gaps open, one above and one below $E_F$. The Hamiltonian is sufficiently transparent and flexible to be adopted to other twisted layered systems.
Twisted bilayer graphene with tiny rotation angles have drawn significant attention due to the observation of the unconventional superconducting and correlated insulating behaviors. In this paper, we employ a full tight-binding model to investigate collective excitations in twisted bilayer graphene near magic angle. The polarization function is obtained from the tight-binding propagation method without diagonalization of the Hamiltonian matrix. With the atomic relaxation considered in the simulation, damped and undamped interband plasmon modes are discovered near magic angle under both room te…
We report scanning tunneling microscopy (STM) and spectroscopy (STS) of twisted graphene bilayer on SiC substrate. For twist angle ~ 4.5o the Dirac point ED is located about 0.40 eV below the Fermi level EF due to the electron doping at the graphene/SiC interface. We observed an unexpected result that the local Dirac point around a nanoscaled defect shifts towards the Fermi energy during the STS measurements (with a time scale about 100 seconds). This behavior was attributed to the decoupling between the twisted graphene and the substrate during the measurements, which lowers the carrier densi…
Angle disorder is an intrinsic feature of twisted bilayer graphene and other moiré materials. Here, we discuss electron transport in twisted bilayer graphene in the presence of angle disorder. We compute the local density of states and the Landauer-Büttiker transmission through an angle disorder barrier of width comparable to the moiré period, using a decimation technique based on a real space description. We find that barriers which separate regions where the width of the bands differ by 50% or more lead to a minor suppression of the transmission, and that the transmission is close to one for…
Twisted bilayer graphene provides a new two-dimensional platform for studying electron interaction phenomena and flat band properties such as correlated insulator transition, superconductivity and ferromagnetism at certain magic angles. Here, we present strong evidence of correlated insulator states and superconductivity signatures in p-type twisted double-bilayer WSe$_2$. Enhanced interlayer interactions are observed when the twist angle decreases to a few degrees as reflected by the high-order satellites in the electron diffraction patterns taken from the 2H/3R-stacked domains reconstructed …
We investigate twisted double bilayer graphene (TDBG), a four-layer system composed of two AB-stacked graphene bilayers rotated with respect to each other by a small angle. Our ab initio band structure calculations reveal a considerable energy gap at the charge point neutrality that we assign to the intrinsic symmetric polarization (ISP). We then introduce the ISP effect into the tight-binding parameterization and perform calculations on TDBG models that include lattice relaxation effects down to very small twist angles. We identify a narrow region around the magic angle $θ^\circ = 1.3^{\circ}…
We use temperature-dependent resistivity in small-angle twisted double bilayer graphene to measure bandwidths and gaps of the bands. This electron-hole asymmetric system has one set of non-dispersing bands that splits into two flat bands with the electric field - distinct from the twisted bilayer system. With electric field, the gap between two emergent flat bands increases monotonically and bandwidth is tuned from 1 meV to 15 meV. These two flat bands with gap result in a series of thermally induced insulator to metal transitions - we use a model, at charge neutrality, to measure the bandwidt…
Theory predicts that the application of an electric field breaks the inversion symmetry of AB and BA stacked domains in twisted bilayer graphene, resulting in the formation of a triangular network of one-dimensional valley-protected helical states. This two-dimensional network of one-dimensional states has been observed in several studies, but direct experimental evidence that the electronic transport in these one-dimensional states is valley-protected is still lacking. In this study, we report the existence of the network in small-angle twisted bilayer graphene at room temperature. Moreover, …
We present a simple derivation of a continuum Hamiltonian for bilayer graphene with an arbitrary smooth lattice deformation -- technically in a fashion parametrized by displacement fields with small gradients. We show that this subsumes the continuum model of Bistritzer and Macdonald for twisted bilayer grapheneas well as many generalizations and extensions of it. The derivation is carried out entirely in real space.
