Related papers: Interaction between single vacancies in graphene s…
The detailed study of the graphene (gr) moir\'e superlattices emerging due to the mismatch between the substrate's and gr-overlayer crystal lattices is inevitable because of its high technological relevance. However, little is known about…
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…
We study the emergence of magnetism and its interplay with structural properties in a two dimensional molecular crystal of cyclacenes, using density functional theory (DFT). Isolated cyclacenes with an even number of fused benzenes host two…
We elaborate that single-layer graphene with periodic vacancies can have a band structure containing nodal lines or nodal loops, opening the possibility of graphene-based electronic or spintronic devices with novel functionalities. The…
The issue of whether local magnetic moments can be formed by introducing adatoms into graphene is of intense research interest because it opens the window to fundamental studies of magnetism in graphene, as well as of its potential…
Defect-induced magnetic moments are at the center of the research effort on spintronic applications of graphene. Here we study the problem of a nonmagnetic impurity in graphene with a new theoretical method, inhomogeneous cluster dynamical…
Magnetic proximity effects in Co/hBN/graphene heterostructures are systematically analyzed via first-principles calculations, demonstrating a pronounced localized spatial variation of the induced spin polarization of graphene's Dirac…
Interactions between stacked two-dimensional (2D) atomic crystals can radically change their properties, leading to essentially new materials in terms of the electronic structure. Here we show that monolayers placed on an atomically flat…
We investigate magnetic properties of CrTe$_2$ within the density functional theory (DFT) approach in ferromagnetic phase and combination of DFT and dynamical mean field theory (DFT+DMFT) approach in paramagnetic phase. We show that few…
We build a tight-binding Hamiltonian describing Co/Ni over graphene, contemplating ATOP (a Co/Ni atom on top of each Carbon atom of one graphene sublattice) and HCP (one Co/Ni atom per Graphene plaquette) configurations. For the ATOP…
Vortex is a universal and significant phenomenon that has been known for centuries. However, creating vortices to the atomic limit has remained elusive because that the characteristic length to support a vortex is usually much larger than…
We investigate the effect of an applied uniaxial strain on the ferromagnetic instability due to long- range Coulomb interaction between Dirac fermions in graphene. In case of undeformed graphene the ferromagnetic exchange instability occurs…
Based on a dipolar-elastic model for oxygen vacancies on rutile (110), we evaluated analytically the overall energy of a periodic array of two vacancies and extracted the interaction parameters from total-energy density functional theory…
The behavior of electrons in strained graphene is usually described using effective pseudomagnetic fields in a Dirac equation. Here we consider the particular case of a spatially constant strain. Our results indicate that lattice…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…
The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory…
Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses…
We explore the effect of antidot size on electronic and magnetic properties of graphene antidot lattices from first-principles calculations. The spin-polarized density of states, band gap, formation energy and the total magnetization of two…
Strain fields, dislocations and defects may be used to control electronic properties of graphene. By using advanced imaging techniques with high-resolution transmission electron microscopes, we have measured the strain and rotation fields…
In the presence of axial magnetic fields that can be realized in deliberately buckled monolayer graphene, quasi-relativistic Dirac fermions may find themselves in a variety of broken symmetry phases even for weak interactions. Through a…