Electronic excitations lie at the origin of most of the commonly measured spectra. However,
the first-principles computation of excited states requires a larger effort than ground-state …

Understanding the electronic structure of metal oxide semiconductors is crucial to their
numerous technological applications, such as photoelectrochemical water splitting and solar …

We use a plane-wave-pseudopotential code to study the surface energetics for the
elemental semiconductors Ge, Si, and diamond from first principles. Various reconstruction …

We present a numerically efficient approach to solve the Bethe-Salpeter equation for the
polarization function. Rather than from the usual eigenvalue representation, the …

The recently implemented all-electron GW approximation shows that the conduction band
quasiparticle energies of Mg 2 Si and Mg 2 Ge compounds are shifted by a constant energy …

The surface band gap of the Ge (111) c (2× 8) surface at low temperature is determined on
the basis of scanning tunneling spectroscopy. Electrostatic potential computations permit …

We present the quasiparticle band structure and the optical excitation spectrum of bulk LiF
and the LiF (001)-(1× 1) surface. First, we calculate the ground-state geometry of the bulk …

Ab initio calculations of the 2× 1, c (2× 8), and 7× 7 reconstructions of the diamond, Si, and
Ge (111) surfaces are reported. The π-bonded chain, adatom, and dimer-adatom-stacking …

We present reflectance-anisotropy spectroscopy (RAS) and surface differential reflectivity
(SDR) experiments carried out on well-characterized single-domain nominal silicon (100) …

The inclusion of the global effects of semiconductor do** poses a unique challenge for
first-principles simulations, because the typically low concentration of dopants renders an …