Related papers: Stability and magnetism in complex multivacancy gr…
The spurious states found in numerical implementations of envelope function models for semiconductor heterostructures and nanostructures have been shown to be readily removed by employing a first-order difference scheme. This approach is…
Vacancy-induced magnetism in graphene bilayers is investigated using spin-polarized density functional theory calculations. One of two graphene layers has a monovacancy. Two atomic configurations for bilayers are considered with respect to…
The cores of edge dislocations, edge dislocation dipoles and edge dislocation loops in planar graphene have been studied by means of periodized discrete elasticity models. To build these models, we have found a way to discretize linear…
We introduce a persistence-type invariant for finite weighted graphs based on combinatorial multivector dynamics. For each threshold parameter, a relation matrix determines a graph multivector field, whose induced directed dynamics admits a…
Well-known effect of mechanical stiffness degradation under the influence of point defects in macroscopic solids can be controversially reversed in the case of low-dimensional materials. Using atomistic simulation, we showed here that a…
Homogeneous electron and nuclear gases are transformed to a localized trial density in absolute coordinates of the multi-component hamiltonian to determine the stability of forming bound states. Regions of stability were found both at the…
In this letter we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of abinitio G0W0 calculations and large-scale multi-orbital tight-binding simulations. We find that for…
The presence of defects such as vacancies in solids has prominent effects on their mechanical properties. It not only modifies the stiffness and strength of materials, but also changes their morphologies. The latter effect is extremely…
The adsorption behavior and the magnetic states of cobalt atoms and dimers on single vacancies in a graphene sheet are investigated by means of relativistic density functional calculations. It is found that local magnetic moments are formed…
In antiferromagnetically coupled multilayers with perpendicular anisotropy unusual multidomain textures can be stabilized due to a close competition between long-range demagnetization fields and short-range interlayer exchange coupling. In…
A monotone self-mapping of the nonnegative orthant induces a monotone discrete-time dynamical system which evolves on the same orthant. If with respect to this system the origin is attractive then there must exists points whose image under…
Using calculations on defective graphene from first principles, we herein consider the dependence of the properties of the monovacancy of graphene under isotropic strain, with a particular focus on spin moments. At zero strain, the vacancy…
In this communication we present together four distinct techniques for the study of electronic structure of solids : the tight-binding linear muffin-tin orbitals (TB-LMTO), the real space and augmented space recursions and the modified…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
We study the quantum many-body ground states of electrons on the half-filled honeycomb lattice with short- and long-ranged density-density interactions as a model for graphene. To this end, we employ the recently developed truncated-unity…
We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
Rhombohedral graphene systems with different number of layers feature an abundance of correlated phases and superconducting states in experimental measurements with different doping and displacement fields. Some of the superconducting…
The observation of intrinsic magnetic order in graphene and graphene-based materials relies on the formation of magnetic moments and a sufficiently strong mutual interaction. Vacancies are arguably considered the primary source of magnetic…
The effect of magnetic shear and shear flow on local gravitationally induced instabilities is investigated. A simple model is constructed allowing for an arbitrary entropy gradient and a shear plasma flow in the Boussinesq approximation. A…