Related papers: Robustness of type-II Dirac cones in biphenylene-b…
Graphene nanoribbons are the flimsiest material systems in the world, and they get readily distorted. Distortion by twisting, for one, is important because it couples to ribbon's electronic properties. In this Letter, using simulations with…
In the presence of a finite interlayer displacement field bilayer graphene has an energy gap that is dependent on stacking and largest for the stable AB and BA stacking arrangements. When the relative orientations between layers are twisted…
We present a tight binding theory of the Dirac point resonances due to adsorbed atoms and molecules on an infinite 2D graphene sheet based on the standard tight binding model of the graphene p-band electronic structure and the extended…
Atomic nanolines are one dimensional systems realized by assembling many atoms on a substrate into long arrays. The electronic properties of the nanolines depend on those of the substrate. Here, we demonstrate that to fully understand the…
The role of the rigidity of a peptide chain in its equilibrium dynamics is investigated within a realistic model with stringent microscopically derived coupling interaction potential and effective on-site potential. The coupling interaction…
With recent developments in nanotechnology, self-assembled structures are providing convenient, cheaper and more precise ways of manufacturing various patterns and shapes with less complexity. Of these self-assembled structures, rolled-up…
Using density functional theory combined with orbital-selective band unfolding techniques, we study the effective band structure of silicene($3\times3$)/Ag(111)($4\times4$) structure. Consistent with the ARPES spectra recently obtained by…
Using the renormalized-ring-diagram approximation, we study the compressibility of the interacting electrons in bilayer graphene. The compressibility is equivalent to the spin susceptibility apart from a constant factor. The chemical…
We study how the electronic structure of the bilayer graphene (BLG) is changed by electric field and strain from {\it ab initio} density-functional calculations using the LMTO and the LAPW methods. Both hexagonal and Bernal stacked…
Symmetry plays a key role in materials hosting Dirac electrons and underpins our ability to completely flatten the Dirac cone through the tuning of physical parameters such as twisting in van der Waals heterostructures. The emergent…
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…
We study the interaction energy between two graphene nanoribbons by first principles calculations, including van der Waals interactions and spin polarization. For ultranarrow zigzag nanoribbons, the direct stacking is even more stable than…
In a very recent accomplishment, the two-dimensional form of Biphenylene network (BPN) has been successfully fabricated [Fan et al., Science, 372, 852-856 (2021)]. Motivated by this exciting experimental result on 2D layered BPN structure,…
We investigate the electronic and transport properties of gated bilayer graphene with one corrugated layer, which results in a stacking AB/BA boundary. When a gate voltage is applied to one layer, topologically protected gap states appear…
The lifting, peeling and exfoliation of physisorbed ribbons (or flakes) of 2D material such as graphene off a solid surface are common and important manoeuvres in nanoscience. The feature that makes this case peculiar is the structural…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
We study the electronic properties of AA-stacked bilayer graphene in a transverse electric field. The strong on-site Coulomb repulsion stabilizes the antiferromagnetic order in such a system. The antiferromagnetic order is suppressed by the…
3D topological insulators, similar to the Dirac material graphene, host linearly dispersing states with unique properties and a strong potential for applications. A key, missing element in realizing some of the more exotic states in…
Direct, tunable coupling between individually assembled graphene layers is a next step towards designer two-dimensional (2D) crystal systems, with relevance for fundamental studies and technological applications. Here we describe the…
Theory of spin-orbit coupling in bilayer graphene is presented. The electronic band structure of the AB bilayer in the presence of spin-orbit coupling and a transverse electric field is calculated from first-principles using the linearized…