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...

Ab initio total energy calculations have been performed for superconducting GdBa<Subscript>2</Subscript>Cu<Subscript>3</Subscript>O<Subscript>7</Subsc ript> and insulating PrBa<Subscript>2</Subscript>Cu<Subscript>3</Subscript>O<Subscript>7</Subsc ript> using the full-potential linear augmented plane-wave method in the local density approximation (LDA) and generalized gradient approximation (GGA). The comparison of the calculated...<//subsc></subscript></subscript></subscript><//subsc></subscript></subscript></subscript>

First-principles calculations are performed to compute the e<Subscript>33</Subscript> piezoelectric coefficients of GaN, ScN and (Sc<Subscript>x</Subscript>Ga<Subscript>1-x</Subscript>N) alloys exhibiting an alternation of hexagonal GaN, with hexagonal ScN along the c-axis. For Sc compositions larger than 50%, each atom has nearly five nearest neighbors (i.e.,...</subscript></subscript></subscript>