Related papers: Atomistic potential for graphene and other sp$^2$ …
Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…
We employ Molecular Dynamics (MD) simulations to study atom vibrational amplitudes in carbon-supported Molybdenum Disulphide (MoS2) nanoparticles. Enhanced and correlated atom vibrational amplitudes are observed as the nanoparticle edges…
We theoretically investigate the three-dimensional (3D) electron dynamics of graphene in real space under strong laser fields using time-dependent density functional theory (TDDFT). We successfully reproduce the reversal of current…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
The peculiar nature of electron scattering in graphene is among many exciting theoretical predictions for the physical properties of this material. To investigate electron scattering properties in a graphene plane, we have created a…
Graphene, being an ultrathin, durable, flexible, transparent material with superior conductivity and unusual optical properties, promises many novel applications in electronics, photonics and optoelectronics. For applications in…
The extreme mechanical resilience of graphene and the peculiar coupling it hosts between lattice and electronic degrees of freedom have spawned a strong impetus towards strain-engineered graphene where, on the one hand, strain augments the…
DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on carbon nanotube (CNT) wall. We investigate computationally adsorption energies and adsorption sites on graphene…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
Graphene research is currently one of the largest fields in condensed matter. Due to its unusual electronic spectrum with Dirac-like quasiparticles, and the fact that it is a unique example of a metallic membrane, graphene has properties…
We investigate the optical properties of edge-functionalized graphene nanosystems, focusing on the formation of junctions and charge transfer excitons. We consider a class of graphene structures which combine the main electronic features of…
The effective mass approximation is analysed in a nonperturbative kinetic theory approach to strong field excitations in graphene [1,2]. This problem is highly actual for the investigation of quantum radiation from graphene [3], where the…
Unlike in ordinary metals, in graphene, phonon structure can be seen in the quasiparticle electronic density of states, because the latter varies on the scale of the phonon energy. In a magnetic field, quantization into Landau levels…
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…
We analyze the band topology of acoustic phonons in 2D materials by considering the interplay of spatial and internal symmetries with additional constraints that arise from the physical context. These supplemental constraints trace back to…
Plasmon in graphene possesses many unique properties. It originates from the collective motion of massless Dirac fermions and the carrier density dependence is distinctively different from conventional plasmons. In addition, graphene…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
Single-layer graphene exhibits exceptional mechanical properties attractive for optomechanics: it combines low mass density, large tensile modulus, and low bending stiffness. However, at visible wavelengths, graphene absorbs weakly and…
Detailed derivation of the analytical, reciprocal-space approach of Hessian calculation within the self-consistent-charge density functional based tight-binding framework (SCC-DFTB) is presented. This approach provides an accurate and…
Density-functional theory calculations with spin-polarized generalized gradient approximation and Hubbard $U$ correction is carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine…