Two-dimensional (2D) atomic crystals can radically change their properties in response to external influences such as substrate orientation or strain, resulting in essentially new materials in terms of the electronic structure 1-5 . A striking example is the creation of flat-bands in bilayer-graphene for certain "magic" twist-angles between the orientations of the two layers 6 . The quenched kineticenergy in these flat-bands promotes electron-electron interactions and facilitates the emergence of strongly-correlated phases such as superconductivity and correlated-insulators. However, the exquisite fine-tuning required for finding the magic-angle where flat-bands appear in twisted-bilayer graphene, poses challenges to fabrication and scalability. Here we present an alternative route to creating flat-bands that does not involve fine tuning. Using scanning tunneling microscopy and spectroscopy, together with numerical simulations, we demonstrate that graphene monolayers placed on an atomically-flat substrate can be forced to undergo a buckling-transition 7-9 , resulting in a periodically modulated pseudo-magnetic field 10-14 , which in turn creates a post-graphene material with flat electronic bands. Bringing the Fermi-level into these flat-bands by electrostatic doping, we observe a pseudogap-like depletion in the density-of-states (DOS), which signals the emergence of a correlated-state 15-17 . The described approach of 2D crystal buckling offers a strategy for creating other superlattice systems and, in particular, for exploring interaction phenomena characteristic of flat-bands.

When two-dimensional atomic crystals are brought into close proximity to form a van der Waals heterostructure, neighbouring crystals can start influencing each other's electronic properties. Of particular interest is the situation when the periodicity of the two crystals closely match and a moiré pattern forms, which results in specific electron scattering, reconstruction of electronic and excitonic spectra, crystal reconstruction, and many other effects. Thus, formation of moiré patterns is a viable tool of controlling the electronic properties of 2D materials. At the same time, the difference in the interatomic distances for the two crystals combined, determines the range in which the electronic spectrum is reconstructed, and thus is a barrier to the low energy regime. Here we present a way which allows spectrum reconstruction at all energies. By using graphene which is aligned simultaneously to two hexagonal boron nitride layers, one can make electrons scatter in the differential moiré pattern, which can have arbitrarily small wavevector and, thus results in spectrum reconstruction at arbitrarily low energies. We demonstrate that the strength of such a potential relies crucially on the atomic reconstruction of graphene within the differential moiré super-cell. Such structures offer further opportunity in tuning the electronic spectra of two-dimensional materials.Introduction: Van der Waals heterostructures allow combining different two-dimensional (2D) materials into functional stacks(1, 2), which has already produced a range of interesting electronic(3, 4) and optoelectronic(5-8) devices and resulted in observation of exciting physical phenomena. The large variety of the heterostructures is mainly due to the large selection of 2D materials. However, the assembly of van der Waals heterostructures allow one extra degree of freedom: apart from the selection of the sequence of the 2D crystalsthe individual crystals can be differently oriented with respect to each other. Previously such control over the rotational alignment between crystals resulted in the observation of the resonant tunnelling(9-11), renormalisation of exciton binding energy(12) insulating(13) and superconducting(4) states. 01129a). J.Y. and A.M. acknowledge the support of EPSRC Early Career Fellowship EP/N007131/1.

A periodic spatial modulation, as created by a moiré pattern, has been extensively studied with the view to engineer and tune the properties of graphene. Graphene encapsulated by hexagonal boron nitride (hBN) when slightly misaligned with the top and bottom hBN layers experiences two interfering moiré patterns, resulting in a so-called super-moiré (SM). This leads to a lattice and electronic spectrum reconstruction. A geometrical construction of the non-relaxed SM patterns allows us to indicate qualitatively the induced changes in the electronic properties and to locate the SM features in the density of states and in the conductivity. To emphasize the effect of lattice relaxation, we report band gaps at all Dirac-like points in the hole doped part of the reconstructed spectrum, which are expected to be enhanced when including interaction effects. Our result is able to distinguish effects due to lattice relaxation and due to the interfering SM and provides a clear picture on the origin of recently experimentally observed effects in such trilayer heterostuctures. arXiv:1910.00345v1 [cond-mat.mes-hall]

The in-plane DC conductivity of twisted bilayer graphene (TBLG) is calculated using an expansion of the real-space Kubo-Bastin conductivity in terms of Chebyshev polynomials. We investigate within a tight-binding (TB) approach the transport properties as a function of rotation angle, applied perpendicular electric field and vacancy disorder. We find that for high-angle twists, the two layers are effectively decoupled, and the minimum conductivity at the Dirac point corresponds to double the value observed in monolayer graphene. This remains valid even in the presence of vacancies, hinting that chiral symmetry is still preserved. On the contrary, for low twist angles, the conductivity at the Dirac point depends on the twist angle and is not protected in the presence of disorder. Furthermore, for low angles and in the presence of an applied electric field, we find that the chiral boundary states emerging between AB and BA regions contribute to the DC conductivity, despite the appearance of localized states in the AA regions. The results agree qualitatively with recent transport experiments in low-angle twisted bilayer graphene.

We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N ∼ 10 10 ). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimised for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centers, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and nonequilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions. arXiv:1910.05194v1 [cond-mat.mes-hall] 11 Oct 2019 2 IntroductionComputational modelling has become an essential tool in both fundamental and applied research that has propelled the discovery of new materials and their translation into practical applications [1]. The study of condensed phases of matter has benefited from significant advances in electronic structure theory and simulation methodologies. Among these advances are: explicitly correlated wave-function-based techniques achieving sub-chemical accuracy [2], first-principles methods to tackling electronic excitations [3], charge-self-consistent atomistic models for accurate electronic structure calculations [4], and the use of machine learning as means to finding density functionals without solving the Khon-Sham equations [5,6].Semi-empirical atomistic methods are amongst the most simple and effective methods to calculate ground-and excited-state properties of materials [7][8][9][10]. The increasingly popular tight-binding approach [11] has been employed for accurate and fast calculations of total energies and electronic structure in complex materials, including semiconductors [12,13], quantum dots [14] and super-lattices [15,16], and is particularly well-suited for implementation of O(N ) (linear scaling) algorithms for efficient calculations of total energies and forces [17].Accurate tight-binding models have been devised for a plethora of model systems, ranging from metals to ionic materials [18], and shown to correctly p...