<i>Ab initio</i>calculation of phonon dispersions in semiconductors
The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail. As an application, we calculate complete phonon ...
The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail. As an application, we calculate complete phonon ...
This article reviews the current status of lattice-dynamical calculations in\ncrystals, using density-functional perturbation theory, with emphasis on the\nplane-wave pseudo-pot...
We present a new scheme to study the linear response of crystals which combines the advantages of the dielectric-matrix and supercell (``direct'') approaches yet avoids many of ...
We perform a first-principles calculation of the static dielectric constant of Si in the framework of density-functional theory. The only essential approximation used in this wo...
The vibrational properties of ZnSe, ZnTe, CdSe, and CdTe are determined by density-functional perturbation theory. To this end we have generalized this method so as to explicitl...
The macroscopic polarizability of silicon is calculated from first principles as a function of the lattice distortion induced by a zone-center optical phonon. The electronic res...
The vibrational properties of ${\mathrm{Ga}}_{\mathit{x}}$${\mathrm{Al}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$As alloys have been studied using large supercells to simulate the ...
We propose a new scheme to calculate the elastic constants of solids which is based on linear-response theory. Elastic constants are given directly by a single self-consistent c...
The nature of the anomalies observed in the helium-atom scattering (HAS) and electron energy-loss (EELS) spectra of hydrogenated W(110) surfaces is investigated by calculating t...
Phonon spectra of ultrathin (GaAs${)}_{\mathrm{n}}$(AlAs${)}_{\mathrm{n}}$ (001) superlattices are studied theoretically using linear-response density-functional techniques. Res...
In this article, the relative stability of different high-pressure phases of various cesium halides is studied from first principles and analyzed using the Landau theory of phas...
Nonlinear piezoelectricity has recently been detected in strained-layer superlattices where CdTe is pseudomorphically grown along (111) on different materials. We investigate th...
We present a first-principles linear-response study of the phonon spectrum and dipole activity of the Si(111)2 x 1 surface. Our results are in good agreement with the experiment...
h-index: Number of publications with at least h citations each.