The relative stability and charge-transfer behavior of C3B ordered phases were investigated using the ab initio pseudopotential method. The total energies as well as the cohesive energies of four possible ordered structures of the C3B were calculated at 0 K by relaxing both the unit-cell parameters and the local atomic positions. Among them, the one with the hexagonal symmetry was found to have...

A study of electron momentum density distribution in AlAs by means of Compton profiles is presented. The Compton profile measurement on polycrystalline sample of AlAs is performed employing 59.54 keV gamma-rays emanating from Am radioisotope. The measurement is compared with the empirical pseudopotential method (EPM) and there is good agreement between two data. The ionic model calculations for...

Ab initio quasiparticle gaps, self-energy corrections, exciton Coulomb energies, and optical gaps of Si nanocrystals are calculated using the higher-order finite difference pseudopotential method. The calculations are performed in real space on hydrogen-passivated Si clusters with diameters up to 30 Å (> 1000 atoms). The size-dependent self-energy correction is enhanced substantially compared t...

We have developed first-principles calculations utilizing the empirical pseudopotential method and density functional theory to examine basic behaviors of GaAs InAs semiconductor compounds for doped Sb. The electronic optical responses these were calculated. examined impacts temperature pressure with energy band forbidden parameters (static dielectric constant) considered compounds. literature ...

We present an ab initio study of the effect of spin-orbit coupling on the dynamical properties of the Tl(0001) surface as well as on the electron-phonon interaction at the surface. The calculations based on density-functional theory were carried out using a linear response approach and a mixed-basis pseudopotential method. It is shown that the spin-orbit effects on the phonon spectrum and the e...

Abstract—Propagation of arbitrary amplitude nonlinear Alfven waves has been investigated in low but finite β electron-positron-ion plasma including full ion dynamics. Using Sagdeev pseudopotential method an energy integral equation has been derived. The Sagdeev potential has been calculated for different plasma parameters and it has been shown that inclusion of ion parallel motion along the mag...