Related papers: Stacking-configuration-enriched essential properti…
We identify qualitative trends in the stacking sequence dependence of carrier-carrier interaction phenomena in multilayer graphene. Our theory is based on a new approach which explicitly exhibits the important role in interaction phenomena…
Van der Waals (vdW) heterostructures consisting of Bernal bilayer graphene (BLG) and hexagonal boron nitride (hBN) are investigated. By performing first-principles calculations we capture the essential BLG band structure features for…
Van der Waals (vdW) heterostructures ---formed by stacking or growing two-dimensional (2D) crystals on top of each other--- have emerged as a new promising route to tailor and engineer the properties of 2D materials. Twisted bilayer…
We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…
We use a first-principles calculations approach to reveal the electronic and magnetic properties of chromium diiodide (CrI$_2$) bilayers and establish a hierarchy of magnetic interactions across stable registries. The monolayer presents a…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
We have explored the electronic properties of stacked graphene flakes with the help of the quantum chemistry methods. We found that the behavior of a bilayer system is governed by the strength of the repulsive interactions that arise…
We employ ab-initio electronic structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2H-NbSe$_2$. We demonstrate that the vertical stacking can give rise to a variety of patterns that may…
Van der Waals heterostructures provide a versatile platform for tailoring electronic properties through the integration of two-dimensional materials. Among these combinations, the interaction between bilayer graphene and transition metal…
Twisted bilayer graphene displays many fascinating properties that can be tuned by varying the relative angle (also called twist angle) between its monolayers. As a remarkable feature, both the electronic flat bands and the corresponding…
Spin-orbit coupling (SOC) and electron-electron interaction can mutually influence each other and give rise to a plethora of intriguing phenomena in condensed matter systems. In pristine bilayer graphene, which has weak SOC, intrinsic…
Stacking polymorphism is a common characteristic of van der Waals layered materials and can substantially modify their physical properties. Here, based on first-principles calculations combined with electron and phonon transport theories,…
We demonstrate that the electronic, thermal, and optical properties of a graphene bilayer with boron and nitrogen dopant atoms can be controlled by the interlayer distance between the layers in which the interaction energy and the van der…
Like the twisting control in magic angle twisted bilayer graphenes, the stacking control is another mechanical approach to manipulate the fundamental properties of solids, especially the van der Waals materials. We explore the…
Small-twist-angle bilayer graphene supports strongly correlated insulating states and superconductivity. Twisted few-layer graphene systems are likely to open up new directions for strong correlation physics in moir\'e superlattices. We…
Observation of strong correlations and superconductivity in twisted-bilayer-graphene have stimulated tremendous interest in fundamental and applied physics. In this system, the superposition of two twisted honeycomb lattices, generating a…
It is well established that some kinds of lattice deformations in graphene monolayer, which change electron hopping in sublattice and affect in-plane motion of electrons, may induce out-of-plane pseudo-magnetic fields as large as 100 T.…
Novel physical properties have been reported recently by stacking graphene-like systems in different configurations. Here, we explore the nature of emergent localized states at the edges of twisted bilayer graphene nanoribbons. Based on an…
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles ($\theta \sim 0.28^0$), a topic of intense recent interest. We use simulations, in which we combine a recently presented semi-empirical potential for…
Bilayer silicene has richer physical properties than bilayer graphene due to its buckled structure together with its trigonal symmetric structure. The buckled structure arises from a large ionic radius of silicon, and the trigonal symmetry…