Related papers: Relaxation and Its Effects on Electronic Structure…
Magic-angle twisted bilayer graphene (MATBG) exhibits correlated phenomena such as superconductivity and Mott insulating state related to the weakly dispersing flat band near the Fermi energy. Beyond its moir\'e period, such flat band is…
We calculate the electronic structure of AA'AA'...-stacked alternating twist N-layer (tNG) graphene for N = 3, 4, 5, 6, 8, 10, 20 layers and bulk alternating twist (AT) graphite systems where the lattice relaxations are modeled by means of…
Moir\'e-superlattices are ubiquitous in 2D heterostructures, strongly influencing their electronic properties. They give rise to new Dirac cones and are also at the origin of the superconductivity observed in magic-angle bilayer graphene.…
Encapsulation protects functional layers, ensuring structural stability and improving the quality of assembled van der Waals heterostructures. Here, we develop a model that describes lattice relaxation in twisted bilayers accounting for…
Large-scale moir\'e systems are extraordinarily sensitive, with even minute atomic shifts leading to significant changes in electronic structures. Here, we investigate the lattice relaxation effect on moir\'e band structures in twisted…
We present a model of the electronic properties of monolayer transition-metal dichalcogenides based on a tight binding approach which includes the effects of strain and curvature of the crystal lattice. Mechanical deformations of the…
We present a comprehensive first-principles study of twisted bilayer graphene (tBLG) for a wide range of twist angles, with a focus on structural and electronic properties. By employing density functional theory (DFT) with an optimized…
We construct an analytic continuum model to describe the electronic structure and the electron-phonon interaction in twisted bilayer graphenes with arbitrary lattice deformation. Starting from the tight-binding model, we derive the…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
In this work we propose a method for the structural relaxation of magnetic materials in the paramagnetic regime, in an adiabatic fast-magnetism approximation within the disordered local moment (DLM) picture in the framework of density…
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…
Motivated by recent observations of integer and fractional Chern insulators in rhombohedral graphene stacks aligned with hexagonal boron nitride (hBN), we propose and study a model in which the moir\'e potential is defined by the pattern of…
Atomically thin moir\'e materials behave like elastic membranes where at very small twist angles, the van der Waals adhesion energy much exceeds the strain energy. In this ``marginal twist" regime, regions with low adhesion energy expand,…
A theoretical approach to the influence of one-dimensional lattice fluctuations on electronic properties in weakly localized spin-Peierls systems is proposed using the renormalization group and the functional integral techniques. The…
We analyze the effect of twists on the electronic structure of configurations of infinite stacks of graphene layers. We focus on three different cases: an infinite stack where each layer is rotated with respect to the previous one by a…
A major hurdle in understanding the phase diagram of twisted bilayer graphene (TBLG) are the roles of lattice relaxation and electronic structure on isolated band flattening near magic twist angles. In this work, the authors develop an…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
On the basis of physical considerations we propose a one-dimensional discrete lattice model for the density relaxation of granular materials under tapping. Solving the difference equation numerically, we find a logarithmic time-dependence…
We study the electronic and topological properties of fully relaxed twisted bilayer (TBG) and double bilayer (TDBG) graphene under perpendicular pressure. An approach has been proposed to obtain the equilibrium in-plane structural…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…