Related papers: Lattice density-functional theory on graphene
We study a model of strongly correlated fermions in one dimension with extended N=2 supersymmetry. The model is related to the spin $S=1/2$ XXZ Heisenberg chain at anisotropy $\Delta=-1/2$ with a real magnetic field on the boundary. We…
We consider lattice deformations (both continuous and topological) in the hexagonal lattice Hubbard model in the tight binding approximation to graphene, involving operators with the range up to next-to-neighbor. In the low energy limit, we…
An exact analytical diagonalization is used to solve the two dimensional Extended Hubbard Model for system with finite size. We have considered an Extended Hubbard Model (EHM) including on-site and off-site interactions with interaction…
In recent years the complex action problem of lattice field theory at finite density was overcome for several system by mapping them to dual variables (flux lines and surfaces). We illustrate this mapping for the case of the U(1) gauge…
We show that electron states in disordered graphene, with an onsite potential that induces inter-valley scattering, are localised for all energies at disorder as small as 1/6 of the band width of clean graphene. We clarify that, in order…
The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…
The distribution of net electric charge in graphene is investigated, using both a constitutive atomic charge-dipole interaction model and an approximate analytical solution to Laplace's equation. We demonstrate a strong size dependence of…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
To speak about fundamental measure theory obliges to mention dimensional crossover. This feature, inherent to the systems themselves, was incorporated in the theory almost from the beginning. Although at first it was thought to be a…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
We derive the analytical expression of the ground state of the Hubbard model with unconstrained hopping at half filling and for arbitrary lattice sites.
We discuss the exact plaquette-ordered ground states of the generalized Hubbard model on the Kagom\'e lattice for several fillings, by constructing the Hamiltonian as a sum of products of projection operators for up and down spin sectors.…
We introduce a systematic method for constructing a class of lattice structures that we call ``partial line graphs''.In tight-binding models on partial line graphs, energy bands with flat energy dispersions emerge.This method can be applied…
Properties of bulk and boundaries of materials can, in general, be quite different, both for topological and non-topological reasons. One of the simplest boundary problems to pose is the tight-binding problem of noninteracting electrons on…
We introduce effective field theories for the electronic properties of graphene in terms of relativistic fermions propagating in 2+1 dimensions, and outline how strong inter-electron interactions may be modelled by numerical simulation of a…
The effect of the SiO$_2$ substrate on a graphene film is investigated using realistic but computationally convenient energy-optimized models of the substrate supporting a layer of graphene. The electronic bands are calculated using…
We consider a graphene sheet folded in an arbitrary geometry, compact or with nanotube-like open boundaries. In the continuous limit, the Hamiltonian takes the form of the Dirac operator, which provides a good description of the low energy…
A modeling of the soil structure and surface roughness by means of the concepts of the fractal growth is presented. Two parameters are used to control the model: the fragmentation dimension, $D_f$, and the maximum mass of the deposited…
Localization of electronic wave functions in modern two-dimensional (2D) materials such as graphene can impact drastically their transport and magnetic properties. The recent localization landscape (LL) theory has brought many tools and…
Density-functional theory calculations with spin-polarized generalized gradient approximation and Hubbard $U$ correction is carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine…