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...

The electronic structures (especially 4f states) of hexagonal and tetragonal erbium silicides are investigated within density functional theory. Contrary to previous theoretical studies on these compounds, Er 4f electrons are treated as valence state electrons, explicitly taking into account the...

Athermal elasticity for some ceramic materials (α-Al<Subscript>2</Subscript>O<Subscript>3</Subscript>, SiC (α and β phases), TiO<Subscript>2 </Subscript>(rutile and anatase), hexagonal AlN and TiB<Subscript>2</Subscript>, cubic BN and CaF<Subscript>2</Subscript>, and monoclinic ZrO<Subscript>2</Subscript>) have been investigated via density functional theory. Energy-volume equation-of-state computations to obtain the zero...</subscript></subscript></subscript></subscript></subscript></subscript>

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...

Progress of scanning tunneling microscopy (STM) allowed to handle various molecules adsorbed on a given surface. New concepts emerged with molecules on surfaces considered as nano machines by themselves. In this context, a thorough knowledge of surfaces and adsorbed molecules at an atomic scale...