Related papers: Long-Range Machine Learning of Electron Density fo…
In twisted bilayer graphene (TBG) a moir\'e pattern forms that introduces a new length scale to the material. At the 'magic' twist angle of 1.1{\deg}, this causes a flat band to form, yielding emergent properties such as correlated…
The recent surge of interest in moir\'e superlattices of twisted van der Waals compounds has spotlighted the emergence of unconventional superconductivity and novel electronic phases. However, the range of moir\'e phenomena can be…
Moir\'e superlattices in the twisted bilayer graphene provide an unprecedented platform to investigate a wide range of exotic quantum phenomena. Recently, the twist degree of freedom has been introduced into various classical wave systems,…
We review the theoretical modelling of moir\'e materials, focusing on various aspects of magic-angle twisted bilayer graphene (MA-TBG) viewed through the lens of Hartree-Fock mean-field theory. We first provide an elementary introduction to…
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.…
Motivated by recent experimental observations of opposite Chern numbers in $R$-type twisted MoTe$_2$ and WSe$_2$ homobilayers, we perform large-scale density-functional-theory (DFT) calculations with machine learning force fields to…
Moir\'e superlattices in van der Waals heterostructures provide a tunable platform to study emergent properties that are absent in the natural crystal form. Twisted bilayer transition metal dichalcogenides (TB-TMDs) can host moir\'e flat…
A major theoretical challenge of studying twisted transition metal dichalcogenide (TMD) bilayers is that the unit cell of such structures is very large and therefore difficult to address using first-principles methods. However, twisted TMD…
Tailoring electron transfer dynamics across solid-liquid interfaces is fundamental to the interconversion of electrical and chemical energy. Stacking atomically thin layers with a very small azimuthal misorientation to produce moir\'e…
The vibrational properties of twisted bilayer graphene (tBLG) show complex features, due to the intricate energy landscape of its low-symmetry configurations. A machine learning-based approach is developed to provide a continuous model…
Moir\'e superlattices in twisted van der Waals materials constitute a promising platform for engineering electronic and optical properties. However, a major obstacle to fully understanding these systems and harnessing their potential is the…
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.…
This paper investigates the mathematical properties of independent-electron models for twisted bilayer graphene by examining the density-of-states of corresponding single-particle Hamiltonians using tools from semiclassical analysis. This…
When atomically thin two-dimensional (2D) materials are layered they often form incommensurate non-crystalline structures that exhibit long-period moir{\' e} patterns when examined by scanning probes. In this paper we present an approach…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
In recent years twisted bi-layers of 2D materials became very popular in the field due to the possibility to totally change their electronic properties by simple rotation. At the same time, in the wide field of photonic crystals, this idea…
The electronic and vibrational properties of 2D materials are dramatically altered by the formation of a moir\'e superlattice. The lowest-energy phonon modes of the superlattice are two acoustic branches (called phasons) that describe the…
While Bernal stacked bilayer graphene bears two distinct atom types in its lattice, there exists no analytical framework addressing the number of atomic environments that emerge in twisted bilayer graphene superlattices. Here, we…
The long wavelength moir\'e superlattices in twisted 2D structures have emerged as a highly tunable platform for strongly correlated electron physics. We study the moir\'e bands in twisted transition metal dichalcogenide homobilayers,…