Related papers: Group theory for structural analysis and lattice v…
Electronic properties of two-dimensional allotropes of carbon, such as graphene and its bilayer, multi-layer epitaxial graphene, few-layer Bernal-stacked graphene, as well as of three-dimensional bulk graphite are reviewed from the…
The concept of space group has long served as the fundamental framework to describe the physical properties of crystalline materials, from electronic bands to photonic dispersions. The recent progress of spatiotemporal control, such as…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
The interaction of graphene with metallic substrates reveals phenomena and properties of great relevance for applications in nanotechnology. In this review, the vibrational characterization by means of various inelastic scattering…
Phase structure of monolayer graphene is studied on the basis of a U(1) gauge theory defined on the honeycomb lattice. Motivated by the strong coupling expansion of U(1) lattice gauge theory, we consider on-site and nearest-neighbor…
Density functional modeling of atomic structure and calculation of electronic structure of one-side one-sublattice functionalized graphene (graphone) are performed for hydrogen and fluorine adatoms. Shown that using of fluorine for…
A two-dimensional (2D) dislocation continuum theory is being introduced. The present theory adds elastic rotation, dislocation density, and background stress to the classical energy density of elasticity. This theory contains four material…
Phosphorene is a two-dimensional (2D) material exhibiting strong in-plane structural anisotropy. In this work, we investigate the influence of structural anisotropy on the optics, dynamics, and transport of excitons in phosphorene by…
We present a detailed calculation of intensities of two-phonon and four-phonon Raman peaks in graphene. Writing the low-energy hamiltonian of the interaction of electrons with the crystal vibrations and the electromagnetic field from pure…
The carrier mobility of a graphene double-layer system is evaluated on the basis of the Boltzmann transport theory. In this system, two graphene layers are separated by a dielectric barrier layer. We focus on the cases in which there is…
This article proposes a novel analytical model for the anisotropic multi-layer structures containing magnetically biased graphene sheets. The multi-layer structure is composed of various magnetic materials. An external magnetic field is…
This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…
Stacking graphene sheets forms graphite. Two in-plane vibrational modes of graphite, E1u and E2g(2), are derived from graphene E2g mode, the shifts of which under compression are all considered as results of in-plane bond shortening. Values…
In order to investigate the interaction between single vacancies in a graphene sheet, we have used spin-polarized density functional theory (DFT). Two distinct configurations were considered, either with the two vacancies located in the…
We present first-principles calculations of silicene/graphene and germanene/graphene bilayers. Various supercell models are constructed in the calculations in order to reduce the strain of the lattice-mismatched bilayer systems. Our…
Electronic properties and lattice dynamics of bulk $\varepsilon$-GaSe and mono-, bi- and tri-tetralayer GaSe are investigated by means of density functional and density functional perturbation theory. The few-tetralayers systems are…
The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…
The lattice dynamics of the metallic tin {\beta} and {\gamma} polymorphs has been studied by a combination of diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. The non-symmorphic space group of the…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
Graphene/AlGaN/GaN heterostructures are proposed to investigate the drag and two-stream instability effects. In this study, graphene grown by chemical vapor deposition was transferred from copper onto the top of the standard AlGaN/GaN…