Related papers: Interaction between single vacancies in graphene s…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
Recent experimental evidence that fluorinated graphene creates local magnetic moments around F adatoms has not been supported by semilocal density-functional theory (DFT) calculations where the adsorption of an isolated F adatom induces no…
The stability of graphene multivacancy systems is studied using Density Functional Theory (DFT) calculations. This work describes the evolution of the energy of formation per carbon atom for zigzag and armchair complementary figures -i.e.…
In this study, we investigate the isolated magnetic interactions between two identical Fe atoms divacantly-substituted into graphene. Using density functional theory, we simulated the electronic and magnetic properties for a supercell 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…
We present ab initio calculations for single-atom vacancies in graphene. In agreement with earlier work, we find that vacancies are responsible for the magnetism recently observed experimentally, creating a center with net spin. For small…
To better understand the electronic structure of a single vacancy in graphene, we study the ground state property of an effective Anderson model, consisting of three dangling $sp^2$ orbitals of the surrounding carbon atoms around the…
The effect of electronic interactions in graphene with vacancies or resonant scatterers is investigated. We apply dynamical mean-field theory in combination with quantum Monte Carlo simulations, which allow us to treat non-perturbatively…
The study of vacancies in graphene is a topic of growing interest. A single vacancy induces a localized stable charge of order unity interacting with other charges of the conductor through an unscreened Coulomb potential. It also breaks the…
In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…
In this work, we have studied the chemical and magnetic interactions of Fe$_n$ ; n=1-6 clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab-initio density functional…
We use quantum Monte Carlo method to study a magnetic impurity located next to a vacancy in bilayer graphene with Bernal stacking. Due to the broken symmetry between two sublattices in bilayer system, there exist two different types of…
Removing a single-carbon vacancy introduces (quasi-)localized states for both and electrons in graphene. Interactions between the localized dangling bond and quasilocalized electrons of a single-carbon vacancy in graphene are predicted to…
In this paper, we investigate the two competing effects of strains and magnetic fields in single-layer graphene to explore its impact on various phenomena of quantum field theory, such as induced charge density, magnetic catalysis, symmetry…
One intriguing finding in graphene is the vacancy-induced magnetism that highlights the interesting interaction between local magnetic moments and conduction electrons. Within density functional theory, the current understanding of the…
We study the effect of pressure on the localized magnetic moments induced by vacancies in bilayer graphene in the presence of topological defects breaking the bipartite nature of the lattice. By using a mean-field Hubbard model we address…
We describe the effects of vacancies on the electronic properties of a graphene sheet in the presence of a perpendicular magnetic field: from a single defect to an organized vacancy lattice. An isolated vacancy is the minimal possible inner…
The interaction between two different materials can present novel phenomena that are quite different from the physical properties observed when each material stands alone. Strong electronic correlations, such as magnetism and…
We study the magnetic properties in the vicinity of a single carbon defect in a monolayer of graphene. We include the unbound $\sigma$ orbital and the vacancy induced bound $\pi$ state in an effective two-orbital single impurity model. The…
We investigate the effects of vacancies, disorder and sublattice polarization on the electronic properties of a monolayer graphene in the quantum Hall regime. Energy spectra as a function of magnetic field and the localization properties of…