Implementation of density-functional perturbation theory within ABINIT: Projector augmented-waves and spin-orbit

Abstract

Vibrational properties of solids can be efficiently computed in a framework that combines density-functional theory and perturbation theory, called density-functional perturbation theory (DFPT). Recently, we have formulated DFPT for the projector-augmented wave (PAW) methodology, and we present a brief account of this work. The large effect of spin-orbit coupling on vibrational properties of Bi, Pb, and lead chalcogenides (PbS, PbSe, and PbTe) is also presented. © 2012 American Institute of Physics.