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...
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...
We present a method to compute high-order derivatives of the total energy of a periodic solid with respect to a uniform electric field. We apply the 2n + 1 theorem to a recently...
We present a general scheme for the computation of the time dependent (TD) quadratic susceptibility (χ(2)) of an extended insulator obtained by applying the ‘2n + 1 ’ theorem to...
We present the ab initio phonon dispersions of magnetic bcc Fe and fcc Ni. Our calculations are carried out in the framework of density functional perturbation theory (DFPT), us...
We generalize density-functional perturbation theory for lattice dynamics to Vanderbilt's ultrasoft pseudopotential scheme. This formulation accounts for the nonorthogonality of...
Nonlinear piezoelectricity has recently been detected in strained-layer superlattices where CdTe is pseudomorphically grown along (111) on different materials. We investigate th...
h-index: Number of publications with at least h citations each.