Related papers: Efficient O(N^1.5) Electronic Structure Computatio…
The structural and electronic properties of twisted bilayer graphene are investigated from first principles and tight binding approach as a function of the twist angle (ranging from the first "magic" angle $\theta=1.08^\circ$ to…
Moir\'e superlattices formed from twisting trilayers of graphene are an ideal model for studying electronic correlation, and offer several advantages over bilayer analogues, including more robust and tunable superconductivity and a wide…
The band structures describing non-interacting particles in one-dimensional superlattices of arbitrary periodicity are obtained by an analytical diagonalization of the Hamiltonian without adopting the popular tight-binding approximation.…
Ultraflat bands have already been detected in twisted bilayer graphene and twisted bilayer transition-metal dichalcogenides, which provide a platform to investigate strong correlations. In this paper, the electronic properties of twisted…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
We present an O(N) algorithm to study the vibrational properties of amorphous silicon within the framework of tight-binding approach. The dynamical matrix elements have been evaluated numerically in the harmonic approximation exploiting the…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
Two-dimensional 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. A striking…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
At a discrete set of magic angles, twisted bilayer graphene has been shown to host extraordinarily flat bands, correlated insulating states, unconventional superconductivity, and distinct Landau level degeneracies. In this work, we design a…
Twisted bilayer graphene (TBLG) has emerged as an important platform for studying correlated phenomena, including unconventional superconductivity, in two-dimensional systems. The complexity of the atomic-scale structures in TBLG has made…
This work theoretically explores how to emulate twisted double bilayer graphene with ultracold atoms in multiorbital optical lattices. In particular, the quadratic band touching of Bernal stacked bilayer graphene is emulated using a square…
The bands of graphite are extremely sensitive to topological defects which modify the electronic structure. In this paper we found non-dispersive flat bands no farther than 10 meV of the Fermi energy in slightly twisted bilayer graphene as…
Despite the successes of machine learning methods in physical sciences, prediction of the Hamiltonian, and thus electronic properties, is still unsatisfactory. Here, based on graph neural network architecture, we present an extendable…
Twisted graphene multilayers provide tunable platforms to engineer flat bands and exploit the associated strongly correlated physics. The two-dimensional nature of these systems makes them suitable for encapsulation by materials that break…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
The electronic bands of twisted bilayer graphene (TBLG) with a large-period moir\'e superlattice fracture to form narrow Bloch minibands that are spectrally isolated by forbidden energy gaps from remote dispersive bands. When these gaps are…
Moir\'e patterns are known to confine electronic states in transition metal dichalcogenide bilayers, thus generalizing the notion of magic angles discovered in twisted bilayer graphene to semiconductors. Here, we present a revised…
We demonstrate that there exists a continuum Hamiltonian $H(\bf{r},\bf{p})$ that is formally the operator equivalent of the general tight-binding method, inheriting the associativity and Hermiticity of the latter operator. This provides a…
Moir\'e superlattices in two-dimensional (2D) van der Waals (vdW) heterostructures provide 20 an efficient way to engineer electron band properties. The recent discovery of exotic quantum phases and their interplay in twisted bilayer…