The structural parameters and hydrostatic pressure coefficients of CdS<Subscript>x</Subscript>Te<Subscript>1-x</Subscript> in the two phases, namely zinc-blende and NaCl as well as the transition pressures from zinc-blende to NaCl structures at various S concentrations are presented. The calculations are performed using the full potential...</subscript></subscript>

We perform ab initio calculations using a pseudo-potential plane-wave method based on density functional theory, within the local density approximation and generalized gradient approximation, in order to determine and predict the pressure dependence of structural and elastic properties of...

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>

A first-principles tight-binding linear muffin tin orbital (TB-LMTO) method within the local-density approximation is used to calculate the total energy, lattice parameter, bulk modulus, magnetic moment, density of states and energy band structures of half-metallic CrO<Subscript>2</Subscript> at ambient as well as at...</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>

Motivated by current interest in strongly correlated quasi-one-dimensional (1D) Luttinger liquids subject to axial confinement, we present a novel density-functional study of few-electron systems confined by power-low external potentials inside a short portion of a thin quantum wire. The theory...