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>

The structural and electronic properties of MgAuSn in the cubic AlLiSi structure have been studied, using density functional theory within the local density approximation. The calculated lattice constant for MgAuSn is found to be in good agreement with its experimental value. Our calculated...

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>

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...

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...

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>