Related papers: Exploring interlayer coupling in the twisted bilay…
Moire superlattices in twisted bilayer graphene (TBG) and its derived structures can host exotic correlated quantum phenomena because the narrow moire flat minibands in those systems effectively enhance the electron-electron interaction.…
The recent work on stanene as quantum spin Hall insulators made us investigate bilayer stanene using first principle calculations. With an aim of improving and developing new properties, via modulating the stacking order (and angle) of the…
In this paper, we systematically investigate the structural and electronic properties of twisted h-BN bilayers to understand the role of the twisting angle. Using first-principles methods with relaxation taken into account, we simulate h-BN…
Twisted bilayers of nodal superconductors were recently proposed as a promising platform to host superconducting phases that spontaneously break time-reversal symmetry. Here we extend this analysis to twisted multilayers, focusing on two…
We calculate optical conductivity for bilayer dice lattices in commensurate vertically aligned stackings. The interband optical conductivity reveals a rich activation behavior unique for each of the four stackings. We found that the…
We study the electronic structure of alternating-twist tetralayer graphene, especially near its magic angle $\theta = 1.75^\circ$, for different AA, AB, and SP sliding geometries at their middle interface that divides two twisted bilayer…
We reveal by first-principles calculations that the interlayer binding in a twisted MoS2/MoTe2 heterobilayer decreases with increasing twist angle, due to the increase of the interlayer overlapping degree, a geometric quantity describing…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
Owing to the interaction between the layers, the twisted bilayer two-dimensional materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart, and have attracted tremendous interests in…
Electron bilayers in a strong magnetic field exhibit insulating behavior for a wide range of interlayer separation $d$ for total Landau level fillings $\nu\leq 1/2$, which has been interpreted in terms of a pinned crystal. We study…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…
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…
Band engineering in twisted bilayers of the five generic two-dimensional Bravais networks is demonstrated. We first derive symmetry-based constraints on the interlayer coupling, which helps us to predict and understand the shape of the…
Twisted bilayer systems with discrete magic angles, such as twisted bilayer graphene featuring moir\'{e} superlattices, provide a versatile platform for exploring novel physical properties. Here, we discover a class of superflat bands in…
Using first-principles calculations and an atomistic spin model we predict the stabilization of a bilayer triple-Q state in an atomic Mn bilayer on Ir(111) due to interlayer higher-order exchange interactions. Based on density functional…
Manipulating the interlayer magnetic coupling in van der Waals magnetic materials and heterostructures is the key to tailoring their magnetic and electronic properties for various electronic applications and fundamental studies in condensed…
The complete lattice-layer entanglement structure of Bernal stacked bilayer graphene is obtained for the quantum system described by a tight-binding Hamiltonian which includes mass and bias voltage terms. Through a suitable correspondence…
Long-period moir\'e superlattices at the twisted interface of van der Waals heterostructures relax into preferential-stacking domains separated by dislocation networks. Here, we develop a mesoscale theory for dislocations in the networks…
First-principle calculations with different exchange-correlation functionals, including LDA, PBE and vdW-DF functional in form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two dimensional…
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…