Related papers: Tight-binding approach to penta-graphene
We investigate the topological heavy-fermion (THF) model of magic-angle twisted bilayer graphene (MATBG) in the projected limit, where only the flat bands are present in the low-energy spectrum. Such limit has been previously analyzed in…
In this work we present a tight-binding model that allows to describe with a minimal amount of parameters the band structure of exciton-polariton lattices. This model based on $s$ and $p$ non-orthogonal photonic orbitals faithfully…
We show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of…
While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick…
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…
We consider a generalized Hubbard model with on-site and nearest-neighbour repulsions U and V respectively, and nearest-neighbour hopping for spin up (down) which depends on the total occupation n_b of spin down (up) electrons on both sites…
We study the anisotropic two-dimensional Hubbard model at and near half filling within a functional renormalization group method, focusing on the structure of momentum-dependent correlations which grow strongly upon approaching a critical…
We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the…
We present a density functional theory parametrized hybrid k$\cdot$p tight binding model for electronic properties of atomically thin films of transition-metal dichalcogenides, 2H-$MX_2$ ($M$=Mo, W; $X$=S, Se). We use this model to analyze…
We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are predominantly…
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…
Van der Waals heterostructures obtained by artificially stacking two-dimensional crystals represent the frontier of material engineering, demonstrating properties superior to those of the starting materials. Fine control of the interlayer…
A computationally efficient workflow for obtaining the low-energy symmetric tight-binding Hamiltonians for twisted multilayer systems is presented in this work. We apply this scheme to twisted bilayer graphene at the first magic angle. As…
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…
We study alpha, beta, and gamma graphyne, a class of graphene allotropes with carbon triple bonds, using a first-principles density-functional method and tight-binding calculation. We find that graphyne has versatile Dirac cones and it is…
Ever since the initial experimental observation of correlated insulators and superconductivity in the flat Dirac bands of magic angle twisted bilayer graphene, a search for the microscopic description that explains its strong electronic…
We classify Hermitian tight-binding models describing noninteracting electrons on a one-dimensional periodic lattice with two energy bands. To do this, we write a generalized Rice-Mele model with two orbitals per unit cell, including all…
The slave boson mean-field studies of the ground state of the Hubbard model with correlated hopping were performed. The approach qualitatively recovers the exact results for the case of the hopping integral t equal to the correlated hopping…
Most of the investigations to date on tight-binding, quantum percolation models focused on the quantum percolation threshold, i.e., the analogue to the Anderson transition. It appears to occur if roughly 30% of the hopping terms are…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…