Related papers: Closed clusters approach to graphene
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
Predictive first-principles calculations suggest graphitic-like GaN to be theoretically possible. Thus far, it has not been experimentally reported. We report on GaN monolayer in a buckled geometry obtained in confinement at graphene/SiC…
Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional conducting system is considered. To demonstrate the…
We investigate the low-lying excitation spectrum and ground-state properties of narrow graphene nanoribbons with zigzag edge configurations. Nanoribbons of comparable widths have been synthesized very recently [P. Ruffieux, \emph{et al.}…
We propose a Classification Via Clustering (CVC) algorithm which enables existing clustering methods to be efficiently employed in classification problems. In CVC, training and test data are co-clustered and class-cluster distributions are…
We develop a diagrammatic perturbation theory to account for the emergence of moir\'e bands in the continuum model of twisted bilayer graphene. Our framework is build upon treating the moir\'e potential as a perturbation that transfers…
We investigate the band structure of twisted monolayer-bilayer graphene (tMBG), or twisted graphene on bilayer graphene (tGBG), as a function of twist angles and perpendicular electric fields in search of optimum conditions for achieving…
The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…
Energy band structure of the bilayer graphene superlattices with $\delta$-function magnetic barriers and zero average magnetic flux is studied within the four-band continuum model, using the transfer matrix method. The periodic magnetic…
Numerical utilities of the Contact Block Reduction (CBR) method in evaluating the retarded Green's function, are discussed for 3-D multi-band open systems that are represented by the atomic tight-binding (TB) and continuum k\cdotp (KP) band…
'Magic'-angle twisted bilayer graphene has received a lot of interest due to its flat bands with potentially non-trivial topology that lead to intricate correlated phases. A spectrum with flat bands, however, does not require a twist…
We have observed the energy structure in the density of occupied states of graphene grown on n-type 6H-SiC (0001). The structure revealed with photoelectron spectroscopy is described by creation of the quantum well states whose number and…
We present a new approach for the generation of stable structures of nanoclusters using deep learning methods. Our method consists in constructing an artificial potential energy surface, with local minima corresponding to the most stable…
The tight-binding model is closely associated with the modified layer-based random-phase approximation to thoroughly investigate the electron-electron interactions in sliding bilayer graphene. The Coulomb interactions and intralayer and…
We consider the problem of spectral clustering under group fairness constraints, where samples from each sensitive group are approximately proportionally represented in each cluster. Traditional fair spectral clustering (FSC) methods…
The structure of finite-area topological defects in graphene is described in terms of both the direct honeycomb lattice and its dual triangular lattice. Such defects are equivalent to cutting out a patch of graphene and replacing it with a…
A study of possible superconducting phases of graphene has been constructed in detail. A realistic tight binding model, fit to ab initio calculations, accounts for the Li-decoration of graphene with broken lattice symmetry, and includes $s$…
An energy gap can be opened in the electronic spectrum of graphene by lifting its sublattice symmetry. In bilayers, it is possible to open gaps as large as 0.2 eV. However, these gaps rarely lead to a highly insulating state expected for…
In this paper we propose an analytical method to calculate the band structures of graphene-like nanoribbons of the armchair type with arbitrary line defects or uniaxial strains. The model is based on the tight-binding model and the standing…
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment…