Related papers: Primitive-cell-resolved Crystallography for Moir\'…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
We present a general method to unfold energy bands of supercell calculations to primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is introduced to connect the primitive translation group with the…
Moir\'e superlattices in van der Waals materials have revolutionized the study of electronic and excitonic systems by creating periodic electrostatic potentials. Extending this concept to magnetic materials promises new pathways in merging…
A new implementation of stochastic many-body perturbation theory for periodic 2D systems is presented. The method is used to compute quasiparticle excitations in twisted bilayer phosphorene. Excitation energies are studied using stochastic…
The objective of this paper is the theoretical description of the Mott-insulator to superfluid quantum phase transition of a Bose gas in an optical lattice. In former works the Rayleigh-Schr\"odinger perturbation theory was used within a…
Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moir\'e system for studying and designing correlated electron physics. In this work, by combining large-scale first principle calculation and…
The physics of membranes, a classic subject, acquires new momentum from two-dimensional (2D) materials multilayers. This work reports the surprising results emerged during a theoretical study of equilibrium geometry of bilayers as…
Compressible Mooney-Rivlin theory has been used to model hyperelastic solids, such as rubber and porous polymers, and more recently for the modeling of soft tissues for biomedical tissues, undergoing large elastic deformations. We propose a…
Engineering moir\'e superlattices in van der Waals heterostructures provides fundamental control over emergent electronic, structural, and optical properties allowing to affect topological and correlated phenomena. This control is achieved…
Electronic and optical excitations in two-dimensional moir\'e systems are uniquely sensitive to local atomic registries, leading to materials- and twist-angle specific correlated electronic ground states with varied degree of localization.…
In twisted bilayers of semiconducting transition metal dichalcogenides (TMDs), a combination of structural rippling and electronic coupling gives rise to periodic moir\'e potentials that can confine charged and neutral excitations. Here, we…
The advent of high-resolution electron and scanning probe microscopy imaging has opened the floodgates for acquiring atomically resolved images of bulk materials, 2D materials, and surfaces. This plethora of data contains an immense volume…
Moir\'e network formation in graphene bilayers breaks stacking symmetry, giving rise to domain walls that host topologically protected one-dimensional states. Here we show that these systems undergo an additional symmetry breaking at the…
We present a low-energy model describing the reconstruction of the electronic spectrum in twisted bilayers of honeycomb crystals with broken sublattice symmetry. The resulting moir\'e patterns are classified into two families with different…
The emergence of moir\'e materials, such as twisted transition-metal dichalcogenides (TMDs), has created a fertile ground for discovering novel quantum phases of matter. However, solving many-electron problems in moir\'e systems presents…
We study the influence of strong spin-orbit interaction on the formation of flat bands in relaxed twisted bilayer WSe$_2$. Flat bands, well separated in energy, emerge at the band edges for twist angles ($\theta$) near 0$^{\circ}$ and…
We introduce twisted anisotropic homobilayers as a distinct class of moir\'e systems, characterized by a distinctive ``magic angle", $\theta_M$, where both the moir\'e unit cell and Brillouin zone collapse. Unlike conventional studies of…
Moir\'e materials have become one of the most active fields in material science in recent years due to their high tunability, and their unique properties emerge from the Moir\'e-scale structure modulation. Here, we propose twisted bilayer…
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…
In this work, a generalized force-field methodology for the relaxation of large moir\'e heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally…