Related papers: Stability and magnetism in complex multivacancy gr…
The electronic properties of graphene under any arbitrary uniaxial strain field are obtained by an exact mapping of the corresponding tight-binding Hamiltonian into an effective one-dimensional modulated chain. For a periodic modulation,…
The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…
The magnetism by the edge states in graphene is investigated theoretically. An instability of the pseudo-spin order of the edge states induces ferrimagnetic order in the presence of the Coulomb interaction. Although the next…
Magnetic topological defects, including vortices and Skyrmions, can be stabilized as equilibrium structures by tuning intrinsic magnetic interactions and stray field geometries. Here, employing rapid quench conditions, we report the…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
We perform Monte Carlo simulations to study the interplay of structural and magnetic order in single layer graphene covered with magnetic adatoms. We propose that the presence of ripples in the graphene structure can lead to clustering of…
We consider the optical properties of finite systems composed of a series of graphene sheets separated by thin dielectric layers. Because these systems respond as conductors to electric fields in the plane of the graphene sheets and as…
Vacancy-induced magnetization of a graphene layer is investigated by means of a first principle DFT method. Calculations of the formation energy and the magnetization by creating the different number of vacancies in a supercell show that a…
Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the…
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic…
To understand the interaction between nitrogen dopants and native point defects in graphene, we have studied the energetic stability of N-doped graphene with vacancies and Stone-Wales (SW) defect by performing the density functional theory…
Harnessing the wave-nature of charge carriers in solid state devices, electron optics investigates and exploits coherent phenomena, in analogy with optics and photonics. Typically, this requires complex electronic devices leveraging…
Starting from an atomistic approach we have derived a hierarchy of successively more simplified continuum elasticity descriptions for modeling the mechanical properties of suspended graphene sheets. The descriptions are validated by…
This paper considers magnetic films with uniaxial anisotropy of the type "easy plane". It was found that in the presence of structural defects in such films, which are artificially created holes or non-magnetic inclusions, vortex-like…
We evaluate the conditions for surface stability of a layered magnetoelastic half-space subjected to large deformations and a magnetic field. After reviewing the fundamental measures of deformation and summarizing the magnetostatic…
The stability of germanene under biaxial tensile strain and the accompanying modifications of the electronic properties are studied by density functional theory. The phonon spectrum shows that up to $16\%$ strain the germanene lattice is…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
The independent predictions of edge ferromagnetism and the Quantum Spin Hall phase in graphene have inspired the quest of other two dimensional honeycomb systems, such as silicene, germanene, stanene, iridiates, and organometallic lattices,…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
Graphene is perhaps the most prominent "Dirac material," a class of systems whose electronic structure gives rise to charge carriers that behave as relativistic fermions. In multilayer graphene several crystal sheets are stacked such that…