Related papers: Instant prediction of relaxation in moir\'{e} supe…
Lattice reconstruction and corresponding strain accumulation play a key role in defining the electronic structure of two-dimensional moir\'e superlattices, including those of transition metal dichalcogenides (TMDs). Imaging of TMD moir\'es…
The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…
Moir\'e superlattices in two-dimensional (2D) materials exhibit rich quantum phenomena, but ab initio modelling of these systems remains computationally prohibitive. Existing machine learning methods for accelerating density-functional…
Twisted magnetic van der Waals (vdW) materials offer a promising route for multiferroic engineering, yet modeling large-scale moir\'e superlattices remains challenging. Leveraging a newly developed SpinGNN++ framework that effectively…
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…
Lattice reconstruction in twisted transition-metal dichalcogenide (TMD) bilayers gives rise to piezo- and ferroelectric moir\'e potentials for electrons and holes, as well as a modulation of the hybridisation across the bilayer. Here, we…
Spatial control of topology is highly desirable for realizing tunable quantum functionalities in materials. Moir\'e superlattices formed by twisting van der Waals heterostructures provide a natural platform for spatially modulated…
Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…
We introduce configuration space as a natural representation for calculating the mechanical relaxation patterns of incommensurate two-dimensional (2D) bilayers, bypassing supercell approximations to encompass aperiodic relaxation patterns.…
Lattice relaxation in twistronic bilayers with close lattice parameters and almost perfect crystallographic alignment of the layers results in the transformation of moir\'e pattern into a sequence of preferential stacking domains and domain…
We develop a continuum dislocation description of twist and stretch moire superlattices in 2D material bilayers. The continuum formulation is based on the topological constraints introduced by the periodic dislocation network associated…
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…
Strain-induced lattice mismatch leads to moir\'{e} patterns in homobilayer transition metal dichalcogenides (TMDs). We investigate the structural and electronic properties of such strained moir\'{e} patterns in TMD homobilayers. The…
The world of 2D materials is rapidly expanding with new discoveries of stackable and twistable layered systems composed of lattices of different symmetries, orbital character, and structural motifs. Often, however, it is not clear a priori…
Moir\'e superlattices in stacked 2D crystals are powerful platforms for engineering correlated and topological quantum phases, with twisted graphene and transition metal dichalcogenides (TMDs) as prominent examples. Their angle-sensitive…
In two-dimensional (2D) twisted bilayers, the van der Waals (vdW) interlayer interaction introduces atomic-scale reconstruction at interface by locally rotating lattice to form strain-field vortex networks in their moir\'e superlattice.…
A real-space method using generating integers is used to classify the possible moire patterns for two equal hexagonal lattices. The result is that the rotations that take (n,m) to (m,n) with n,m relatively prime form the fundamental moire…
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…
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.…
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…