TY - GEN
T1 - Implementation of density-functional perturbation theory within ABINIT
T2 - International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
AU - Gonze, X.
AU - Verstraete, M.
AU - Audouze, C.
AU - Torrent, M.
AU - Jollet, F.
PY - 2012
Y1 - 2012
N2 - 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.
AB - 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.
KW - First-principles Phonons
KW - Projector Augmented-Waves
UR - http://www.scopus.com/inward/record.url?scp=84873124464&partnerID=8YFLogxK
U2 - 10.1063/1.4771852
DO - 10.1063/1.4771852
M3 - Conference contribution
AN - SCOPUS:84873124464
SN - 9780735411227
T3 - AIP Conference Proceedings
SP - 944
EP - 947
BT - International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
Y2 - 29 September 2009 through 4 October 2009
ER -