Related papers: Interaction between single vacancies in graphene s…
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…
Using hybrid exchange-correlation functional in ab initio density functional theory calculations, we study magnetic properties and strain effect on the electronic properties of $\alpha$-graphyne monolayer. We find that a spontaneous…
We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene $\pi$ and copper d orbitals.…
Predictions state that graphene can spontaneously develop magnetism from the Coulomb repulsion of its $\pi$-electrons, but its experimental verification has been a challenge. Here, we report on the observation and manipulation of individual…
The phase diagram of graphene decorated with magnetic adatoms distributed either on a single sublattice, or evenly over the two sublattices, is computed for adatom concentrations as low as $\sim1\%$. Within the framework of the $s$-$d$…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
With the help of the quantum chemistry methods we have investigated the nature of interlayer interactions between graphene fragments in different stacking arrangements (AA and AB). We found that the AB stacking pattern as the ground state…
We study the influence of pentagons, dislocations and other topological defects breaking the sublattice symmetry on the magnetic properties of a graphene lattice in a Hartree Fock mean field scheme. The ground state of the system with a…
This study theoretically investigated the magnetic properties and electronic structure of a graphene-based nano-spin-valve-like structure. Magnetic nickel layers on both sides of the graphene were considered. A spin-polarized…
We study electronic properties of graphene with finite concentration of vacancies or other resonant scatterers by a straightforward lattice Quantum Monte Carlo calculations. Taking into account realistic long-range Coulomb interaction we…
At the heart of current information nanotechnology lies the search for ideal platforms hosting the smallest possible magnets, i.e. single atoms with magnetic moments pointing out-of-plane, as requested in a binary-type of memory. For this…
We study the interaction between graphene and a single-molecule-magnet, [Fe4(L)2(dpm)6]. Focusing on the closest Iron ion in a hollow position with respect to the graphene sheet, we derive a channel selective tunneling Hamiltonian, that…
The interaction of two resonant impurities in graphene has been predicted to have a long-range character with weaker repulsion when the two adatoms reside on the same sublattice and stronger attraction when they are on different…
We study theoretically the properties of buckled graphene-like materials, such as silicene and germanene, in a strong perpendicular magnetic field and a periodic potential. We analyze how the spin-orbit interaction and the perpendicular…
Graphene and boron nitride (GPBN) heterostructures provide a viable way to realize tunable bandgap, promising new opportunities in graphene-based nanoelectronic and optoelectronic devices. In the present study, we investigated the interplay…
A suspended layer made up of ferromagnetically ordered spins could be created between two mono/multilayer graphene through intercalation. Stability and electronic structure studies show that, when fluorine molecules are intercalated between…
Making use of the tight-binding Green's function technique, we have calculated the STM images of graphite with surface and sub-surface defects, while taking into account the relaxation of the lattice due to defects. We have demonstrated…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
Two opposite chiralities of Dirac electrons in a 2D graphene sheet modify the Friedel oscillations strongly: electrostatic potential around an impurity in graphene decays much faster than in 2D electron gas. At distances $r$ much larger…