相关论文: Substitutional 4d and 5d Impurities in Graphene

Using density functional theory plus Hubbard-U (DFT+U) approach, we find that quasi one-dementation(1D) 3d transition metal(TM) zigzag nanowire can be constructed by TM adsorbed on the surface of graphyne sheet. The results show that the TM…

Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile…

The study of graphene, since its discovery around 2004, is possibly the largest and fastest growing field of research in material science, because of its exotic mechanical, thermal, electronic, optical and chemical properties. The studies…

This study deals with the spin wave spectrum in magnetic macrostructure (composed of two ferromagnetic materials) showing a 3D periodicity: spherical ferromagnetic grains disposed in the nodes of a simple cubic crystal lattice are embedded…

The capacity to externally manipulate magnetic properties is highly desired from both fundamental and technological perspectives, particularly in the development of magnetoelectronics and spintronics devices. Here, using first-principles…

We investigate the fine structure of graphene on iridium, which is a model for graphene weakly interacting with a transition metal substrate. Even the highest quality epitaxial graphene displays tiny imperfections, i.e. small biaxial…

The electronic transport properties of single layer graphene having a dilute coating of indium adatoms has been investigated. Our studies establish that isolated indium atoms donate electrons to graphene and become a source of charged…

Defect-induced magnetism in graphene has been predicted theoretically and observed experimentally. However, there are open questions about the origin of the magnetic behavior when substitutional impurities with $sp$ electrons are…

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 $s$-$d$…

Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are…

The electronic properties of low-dimensional materials can be engineered by doping, but in the case of graphene nanoribbons (GNR) the proximity of two symmetry-breaking edges introduces an additional dependence on the location of an…

We investigate the influence of SiO2, Au, Ag, Cu, and Pt substrates on the Raman spectrum of graphene. Experiments reveal particularly strong modifications to the intensity, position, width, and shape of the Raman signal of graphene on…

Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…

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…

Graphene, as a promising material of post-silicon electronics, opens a new paradigm for the novel electronic properties and device applications. On the other hand, the 2D feature of graphene makes it technically challenging to be integrated…

The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…

Graphene is a nonmagnetic semimetal and cannot be directly used as electronic or spintronic devices. We demonstrate that graphene quantum dots (GQDs) can exhibit strong edge magnetism and tunable energy gaps due to the presence of localized…

This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…

The magnetic properties of disordered graphene and irradiated graphite are systematically studied using a combination of mean-field Hubbard model and first-principles calculations. By considering large-scale disordered models of graphene, I…

Graphene and related two-dimensional (2D) materials associate remarkable mechanical, electronic, optical and phononic properties. As such, 2D materials are promising for hybrid systems that couple their elementary excitations (excitons,…