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We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
The local magnetic anisotropy of a typical crystalline compound is usually attributed to the combined effect of crystal electric fields and spin-orbit coupling. We show that this simple local picture is transformed in heavy-fermion…
The multiphoton coherent states, a generalization to coherent sates, are derived for electrons in bilayer graphene placed in a constant homogeneous magnetic field which is orthogonal to the bilayer surface. For that purpose a generalized…
A mean field model is presented for the configuration dependent effective demagnetizing and anisotropy fields in assemblies of exchange decoupled magnetic particles of arbitrary shape which are expressed in terms of the demagnetizing…
Grain boundaries (GBs) are ubiquitous in large-scale graphene samples, playing a crucial role in their overall performance. Due to their complexity, they are usually investigated as model structures, under the assumption of a fully relaxed…
We investigate the quantum many-body instabilities for electrons on the honeycomb lattice at half-filling with extended interactions, motivated by a description of graphene and related materials. We employ a recently developed fermionic…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…
By means of an envelope function analysis, we perform a numerical investigation of the conductance behavior of a graphene structure consisting of two regions (dots) connected to the entrance and exit leads through constrictions and…
Ordered distributions of carbon and substitutional dopant (A) atoms over the sites of a graphene lattice and problem of their stability are considered theoretically. The ranges of values of interatomic-interaction parameters providing the…
The optical conductivity of graphene, bilayer graphene, and graphite in quantizing magnetic fields is studied. Both dynamical conductivities, longitudinal and Hall's, are analytically evaluated. The conductivity peaks are explained in terms…
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…
The structure of finite-area topological defects in graphene is described in terms of both the direct honeycomb lattice and its dual triangular lattice. Such defects are equivalent to cutting out a patch of graphene and replacing it with a…
We study the final equilibrium states of the Parker instability arising from an initially unstable cylindrical equilibrium configuration of gas in the presence of a radial gravitational field and a longitudinal magnetic field. The aim of…
The evolution of electronic structure of graphene nanoribbons (GNRs) as a function of the number of layers stacked together is investigated using \textit{ab initio} density functional theory (DFT) including interlayer van der Waals…
Discrete models have a long tradition in engineering, including finite state machines, Boolean networks, Petri nets, and agent-based models. Of particular importance is the question of how the model structure constrains its dynamics. This…
We analyze the single particle states at the edges of disordered graphene quantum dots. We show that generic graphene quantum dots support a number of edge states proportional to circumference of the dot over the lattice constant. Our…
First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
Normalized Laplacian matrices of graphs have recently been studied in the context of quantum mechanics as density matrices of quantum systems. Of particular interest is the relationship between quantum physical properties of the density…