Related papers: Metallic beta-phase silicon nanowires: structure a…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
We have carried out an ab-initio study of $\alpha$-Sn (111), with the aim of predicting and understanding its structure, reconstructions, and electronic states. We consider a variety of structural possibilities, and optimize them by moving…
Silicene is becoming one of the most important two-dimensional materials. In this work, EEL Spectra were calculated for alfa-silicene (flat), and beta-silicene (low-buckled, and theoretically the most stable). Band structures were…
A general linear stability analysis of simple metal nanowires is presented using a continuum approach which correctly accounts for material-specific surface properties and electronic quantum-size effects. The competition between surface…
Metal nanowires exhibit a number of interesting properties: their electrical conductance is quantized, their shot-noise is suppressed by the Pauli principle, and they are remarkably strong and stable. We show that many of these properties…
Bandstructure effects in the electronic transport of strongly quantized silicon nanowire field-effect-transistors (FET) in various transport orientations are examined. A 10-band sp3d5s* semi-empirical atomistic tight-binding model coupled…
We report an ab-initio investigation of several possible Si and Ge pristine nanowires with diameters between 0.5 and 1.2 nm. We considered nanowires based on the diamond structure, high-density bulk structures, and fullerene-like…
Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the…
We report comprehensive study of physical properties of the binary superconductor compound SnAs. The electronic band structure of SnAs was investigated using both angle-resolved photoemission spectroscopy (ARPES) in a wide binding energy…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
Using Kohn-Sham wave functions and their energy levels obtained by density-functional-theory total-energy calculations, the electronic structure of the two c(2x2) phases of Na on Al(001) are analysed; namely, the metastable hollow-site…
A density functional theory study of the structural and electronic properties and relative stability of fluorinated sp3 silicon nanotubes and their corresponding silicon nanowires built along various crystallographic orientations is…
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…
Heteroepitaxial strain can be a controlling factor in the lateral dimensions of 1-D nanostructures. Bi nanolines on Si(001) have an atomic structure which involves a large sub-surface reconstruction, resulting in a strong elastic coupling…
The electronic structure of $\beta$-Ti$_{6}$Sn$_{5}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that $\beta$-Ti$_{6}$Sn$_{5}$ is very close to ferromagnetic…
The configurations, stability and electronic structures of a new class of boron sheet and related boron nanotubes are predicted within the framework of density functional theory. This boron sheet is sparser than those of recent proposals.…
We have investigated the stability and conductivity of unsupported, two dimensional infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional ribbon like nanowires, with 1-5 rows of gold atoms in the…
A brief review of the nanoscale free-electron model of metal nanowires is presented. This continuum description of metal nanostructures allows for a unified treatment of cohesive and conducting properties. Conductance channels act as…
$\alpha$-Sn is an elemental topological material, whose topological phases can be tuned by strain and magnetic field. Such tunability offers a substantial potential for topological electronics. However, InSb substrates, commonly used to…
The energetic stability and electronic properties of hydrogenated silicon carbide nanowires (SiCNWs) with zinc blende (3C) and wurtzite (2H) structures are investigated using first-principles calculations within density functional theory…