Related papers: Relaxation and Its Effects on Electronic Structure…
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals.…
We study the effect of atomic relaxation on the structure of moir\'e patterns in twisted graphene on graphite and double layer graphene by large scale atomistic simulations. The reconstructed structure can be described as a superlattice of…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
We theoretically study the lattice relaxation in the twisted bilayer graphene (TBG) and its effect on the electronic band structure. We develop an effective continuum theory to describe the lattice relaxation in general TBGs and obtain the…
Twisted graphene bilayers show a complex electronic structure, further modified by interaction effects. The main features can be obtained from effective models, which make use a few phenomenological parameters. We analyze the influence of…
We develop an analytical theory for lattice relaxation in twisted moir\'e heterobilayers, accounting for lattice mismatch, twist, external biaxial heterostrain, and different elastic constants. Starting from continuum elasticity, we derive…
Twisted trilayer graphene hosts two moir\'e superlattices originating from two interfaces between graphene layers. However, the system is generally unstable to lattice relaxation at small twist angles and is expected to show a significantly…
In moir\'e systems, the impact of lattice relaxation on electronic band structures is significant, yet the computational demands of first-principles relaxation are prohibitively high due to the large number of atoms involved. To address…
It is now well established theoretically and experimentally that a moir\'e pattern, due to a rotation of two atomic layers with respect to each other, creates low-energy flat bands. First discovered in twisted bilayer graphene, these new…
One-dimensional (1D) moir\'e superlattices provide a new route to engineering reduced-dimensional electronic states in van der Waals materials, yet their electronic structure and microscopic origin remain largely unexplored. Here, we…
We present comprehensive theoretical studies on the lattice relaxation and the electronic structures in general non-symemtric twisted trilayer graphenes. By using an effective continuum model, we show that the relaxed lattice structure…
In this work, we present a theoretical research on the lattice relaxations, phonon properties, and relaxed electronic structures in magic-angle twisted bilayer graphene (TBG). We construct a continuum elastic model in order to study the…
When two-dimensional van der Waals materials are stacked to build heterostructures, moir\'e patterns emerge from twisted interfaces or from mismatch in lattice constant of individual layers. Relaxation of the atomic positions is a direct,…
We introduce a complete physical model for the single-particle electronic structure of twisted bilayer graphene (tBLG), which incorporates the crucial role of lattice relaxation. Our model, based on $k \cdot p$ perturbation theory, combines…
The electronic and structural properties of atomically thin materials can be controllably tuned by assembling them with an interlayer twist. During this process, constituent layers spontaneously rearrange themselves in search of a lowest…
An important step in understanding the exotic electronic, vibrational, and optical properties of the moir\'{e} lattices is the inclusion of the effects of structural relaxation of the un-relaxed moir\'{e} lattices. Here, we propose novel…
We systematically explore the structural and electronic properties of twisted trilayer graphene systems. In general, these systems are characterized by two twist angles, which lead to two incommensurate moir\'{e} periods. We show that…
Twisted graphene multilayers exhibit strongly correlated insulating states and superconductivity due to the presence of ultraflat bands near the charge neutral point. In this paper, the response of ultraflat bands to lattice relaxation and…
Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…