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...

The brittle and elastic properties of the B2-MgRE (RE=Sc, Y, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er) intermetallics have been investigated using first-principles density functional calculations. The calculated equilibrium lattice constants and enthalpies of formation are in overall agreement with the...

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...