Related papers: Switching On Magnetism in Ni-doped Graphene
The impact of the edges and presence of dopants to the work function (WF) of graphene nanoribbons (GNR) and nanoflakes was studied by an ab initio approach. The strong dependence of the WF upon the GNR structure was found and a promising…
Magnetism in two-dimensional materials is of great importance in discovering new physical phenomena and developing new devices at the nanoscale. In this paper, first-principles simulations are used to calculate the electronic and magnetic…
Allotropes of carbon, including one-dimensional carbon nanotubes and two-dimensional graphene sheets, continue to draw attention as promising platforms for probing the physics of electrons in lower dimensions. Recent research has shown that…
Atomic defects have a significant impact in the low-energy properties of graphene systems. By means of first-principles calculations and tight-binding models we provide evidence that chemical impurities modify both the normal and the…
We performed first-principles calculations to investigate the possible magnetism induced by the different concentrations of non-magnetic impurities and vacancies in BN sheet. The atoms of Be, B, C, N, O, Al and Si are used to replace either…
Antiferromagnetism in stacked nanographite is investigated with using the Hubbard-type model. The A-B stacking is favorable for the hexagonal nanographite with zigzag edges, in order that magnetism appears. Next, we find that the open shell…
Among the different strategies used to induce the opening of a band gap in graphene, one common practice is through chemical doping. While a gap may me opened in this way, disorder-induced scattering is an unwanted side-effect that impacts…
The magnetic properties of carbon materials are at present the focus of an intense research effort in physics, chemistry and materials science due to their potential applications in spintronics and quantum computations. Although the…
We report here the charge transport behavior in graphene nanojunctions in which graphene nanodots, with relatively long relaxation time, are interfaced with ferromagnetic electrodes. Subsequently we explore the effect of substitutional…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
The study of system of magnetic nano-particle has received increasing attention recently both because of the novel physical concepts involved and also because of their vast potential for application. The influence of background material…
We investigate the interactions between two identical magnetic impurities substituted into a graphene superlattice. Using a first-principles approach, we calculate the electronic and magnetic properties for transition-metal substituted…
Magnetism in graphene is an emerging field that has received much theoretical attention. In particular, there have been exciting predictions for induced magnetism through proximity to a ferromagnetic insulator as well as through localized…
Motivated by the recently observed sublattice asymmetry of substitutional nitrogen impurities in CVD grown graphene, we show, in a mathematically transparent manner, that oscillations in the local density of states driven by the presence of…
We present first-principles calculations of quantum transport in chemically doped graphene nanoribbons with a width of up to 4 nm. The presence of boron and nitrogen impurities is shown to yield resonant backscattering, whose features are…
After more than a decade of extensive research on the magnetic order triggered by lattice defects in a wide range of nominally non-magnetic materials, we report its application in a spintronic device. This device is based on a spin-filter…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
An external magnetic field is found to have strong effects on the electronic structure of carbon nanotubes. A field-induced metal-insulator transition is predicted for all pure nanotubes. In a weak field, nanotubes exhibit both large…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…