Related papers: Stability and magnetism in complex multivacancy gr…
We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In…
We study the effect of various configurations of vacancies on the magnetic properties of graphene nanoflake (GNF) with screened realistic long-range electron interaction [T. O. Wehling, et. al., Phys. Rev. Lett. 106, 236805 (2011)] within…
We provide a new decomposition of the Laplacian matrix (for labeled directed graphs with strongly connected components), involving an invertible $\textit{core matrix}$, the vector of tree constants, and the incidence matrix of an auxiliary…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
We revisit the uniaxially strained graphene immersed in a uniform homogeneous magnetic field orthogonal to the layer in order to describe the time evolution of coherent states build from a semi-classical model. We consider the symmetric…
The chapter combines analytical (statistical-thermodynamic and kinetic) with numerical (Kubo-Greenwood-formalism-based) approaches used to ascertain an influence of the configurations of point (impurities, vacancies) and line (grain…
A continuum model to study the influence of dislocations on the electronic properties of condensed matter systems is described and analyzed. The model is based on a geometrical formalism that associates a density of dislocations with the…
Doping of the graphene lattice with transition metal atoms resulting in high magnetic anisotropy energy (MAE) is an important goal of materials research owing to its potential application in spintronics. In this article, by using…
Massless Dirac fermions in graphene at charge neutrality form a strongly interacting system in which both charged and neutral (energy) modes play an important role. These modes are essentially decoupled in the absence of a magnetic field,…
The recent spectacular progress in the experimental and theoretical understanding of graphene, the basic constituent of graphite, is applied here to compute, from first principles, the UV extinction of nano-particles made of stacks of…
A rectangular graphyne sheet is composed of units similar to phenyl rings that are linked by acetylenic chains, as in hexagonal $\gamma$-graphyne. This system is organized over a rectangular lattice similar to that of the recently…
The dynamical conductivity of interacting multiband electronic systems derived in Ref.[1] is shown to be consistent with the general form of the Ward identity. Using the semiphenomenological form of this conductivity formula, we have…
We study the stability and evolution of various elastic defects in a flat graphene sheet and the electronic properties of the most stable configurations. Two types of dislocations are found to be stable: "glide" dislocations consisting of…
In this work a systematic approach to the search for all-$sp^2$ bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically stable crystal structures, whose arrangement is closely related…
It is shown that phagraphene, a recently predicted planar allotrope of graphene with Dirac fermions, is unstable or, at least, almost unstable with respect to transverse atomic displacements. This result is obtained by numerical…
This work develops a flexible and mathematically sound framework for the design and analysis of graph scattering networks with variable branching ratios and generic functional calculus filters. Spectrally-agnostic stability guarantees for…
We validate that off-resonant electron transport across {\it ultra-short} oligomer molecular junctions is characterised by a conductance which decays exponentially with length, and we discuss a method to determine the damping factor via 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…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
The magnetic phase diagram of a ground state is studied theoretically for graphene nanoflakes of bow-tie shape and various size in external in-plane magnetic field. The tight-binding Hamiltonian supplemented with Hubbard term is used to…