Related papers: Graphitic-BN Based Metal-free Molecular Magnets Fr…
We explain the nature of the electronic band gap and optical absorption spectrum of Carbon - Boron Nitride (CBN) hybridized monolayers using density functional theory (DFT), GW and Bethe-Salpeter equation calculations. The CBN…
Carbon-based nanostructures and graphene, in particular, evoke a lot of interest as new promising materials for nanoelectronics and spintronics. One of the most important issue in this context is the impact of external electrodes on…
It has been reported theoretically that the intercalation of nitrogen in the voids of the rather open cubic structure of bulk Cu3N build up a magnetic structure. In an extended effort to study this system, we have investigated spin…
Motivated by recent studies reporting the formation of localized magnetic moments in doped graphene, we investigate the energetic cost for spin polarizing isolated impurities embedded in this material. When a well-known criterion for the…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
Room temperature ferromagnetic materials composed only by light elements like carbon, hydrogen and/or nitrogen, so called carbon magnet, are very attractive for creating new material categories both in science and industry. Recently several…
Electronic structures of carbides with the rocksalt structure were calculated by full potential electronic codes solving the Kohn-Sham equation. Bonding characters were analyzed by constructing tight-binding Hamiltonian based on…
A first-principles investigation of the electronic and quantum transport properties of double-walled carbon nanotubes doped with nitrogen and boron atoms is presented. Concentric nanotube sidewalls separated by the typical graphitic van der…
One of the most important developments in condensed matter physics in recent years has been the discovery and characterization of graphene. A two-dimensional layer of Carbon arranged in a hexagonal lattice, graphene exhibits many…
Magnetoelectric effect is a fundamental physics phenomenon that synergizes electric and magnetic degrees of freedom to generate distinct material responses like electrically tuned magnetism, which serves as a key foundation of the emerging…
Graphene nanomeshes (GNMs), formed by creating a superlattice of pores in graphene, possess rich physical and chemical properties. Many of these properties are determined by the pore geometry. In this work, we use first principles…
Nitrogen-doped epitaxial graphene grown on SiC(000?1) was prepared by exposing the surface to an atomic nitrogen flux. Using Scanning Tunneling Microscopy (STM) and Spectroscopy (STS), supported by Density Functional Theory (DFT)…
The electronic structures of boron nitride nanotubes (BNNTs) doped by different organic molecules under a transverse electric field were investigated via first-principles calculations. The external field reduces the energy gap of BNNT, thus…
We investigate the possible magnetism on the Si(111)-$\sqrt 3 \times \sqrt 3$ surface, which is stabilized for highly boron-doped samples, by using first-principles calculations. When the silicon adatom on top of a boron atom is removed to…
The dramatic changes in electronic and magnetic properties are investigated using the first-principles calculations for (Cl, Br, I, At)-adsorbed graphene nanoribbons. The rich and unique features are clearly revealed in the adatom-dominated…
The electronic structures of boron nitride nanotubes (BNNTs) doped by organic molecules are investigated with density functional theory. Electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band…
Ba2CoGe2O7, crystallizing in the noncentrosymmetric but nonpolar structure, belongs to a special class of multiferroic materials, whose properties are predetermined by the rotoinversion symmetry. Unlike inversion, the rotoinversion symmetry…
Motivated by the possibility of combining spintronics with molecular structures, we investigate the conditions for the appearance of spin-polarization in low-dimensional tubular systems by contacting them to a magnetic substrate. We derive…
The magnetic moment and spin-polarized electron transport properties of triangular graphene flakes surrounded by boron nitride sheets (BNC structures) are studied by using first-principles calculations based on density functional theory.…
Spontaneous orbital magnetism observed in twisted bilayer graphene (tBG) on nearly aligned hexagonal boron nitride (BN) substrate builds on top of the electronic structure resulting from combined G/G and G/BN double moire interfaces. Here…