Calculations have been performed using ''soft-core''ab initio pseudopotentials constructed
within the local-density approximation, and a plane-wave basis for the structural and …

We present a method for the efficient calculation of the electronic structure of
semiconductors within the GW approach. It approximately includes dynamical-screening …

The one-electron excitation spectra of ferromagnetic nickel have been obtained from a first-
principles calculation of the self-energy operator within the so-called GW approximation. The …

We calculate the isotope and temperature shifts of the indirect and direct band gaps in
natural silicon (M= 28.09 u), in natural diamond C 12 and its isotope C 13, in natural …

We have computed cohesive properties for Si, Ge, and GaAs in the framework of
pseudopotential density-functional theory, including gradient corrections to the local-density …

We report the ground electronic state, equilibrium geometry, vibrational frequencies, and
binding energy for various isomers of Si n (n= 2–8) obtained with the linear combination of …

We present first-principles calculations for the optical properties of titanium dioxide in the
rutile structure. The electronic band structure has been calculated self-consistently within the …

The reconstruction of the cubic β-SiC (111) surface was studied after annealing at∼ 1200 C.
The surface consistently showed a 6√ 3× 6√ 3 geometry when measured by low-energy …

The electronic structure, the charge-density distribution, and the optical-absorption spectrum
of a CaF 2 crystal are studied by means of a first-principles local-density calculation. The …

Strain-induced birefringence is calculated with crystalline silicon for pressure applied along
the [001] and [111] directions of the crystal. Results for the dielectric function and its change …