First-principles studies of the formation and dynamics of silicon interstitial-clusters suggest a possible growth mechanism of silicon interstitial-chains as seen in macroscopic 311 planar defects. The relative populations of the three lowest-energy silicon tri-interstitials equilibrate within a...

We present the results of the ab initio theoretical study of the optical properties for PbFX (X = Cl, Br, I) compounds in its matlockite-type structure using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed generalized gradient...

Using first-principles density functional calculations, the effect of high pressures, up to 20 GPa, on the structural and elastic properties of Zr<Subscript>2</Subscript>AlX and Ti<Subscript>2</Subscript>AlX, with X=C and N, were studied by means of the pseudo-potential plane-waves method. Calculations were performed within the local...</subscript></subscript>

The Si<Subscript>3</Subscript>N<Subscript>4</Subscript> and Ge<Subscript>3</Subscript>N<Subscript>4</Subscript> are important structural ceramics with many applications because of their attractive high temperature and oxidation resistant properties. The high-pressure and high-temperature spinel phases of these two materials were noticed to have wide, direct electronic band gaps. Other...</subscript></subscript></subscript></subscript>

Gold is widely used in nanotechnology, for example as a substrate in forming self-assembled monolayers or as nanoparticles for their unique optical and chemical properties. In this paper we give an overview of the properties of gold relevant to its potential application in molecular-scale...

We present the first-principles calculation of transport properties of a semiconducting carbon nanotube connected to aluminum metallic electrodes. The transmission spectrum of the nanotube shows a decrease in the band-gap energy level but has a finite value due to the hybridization of the...