Phonons and related properties of extended systems from density-functional perturbation theory
Materials Science
2009-10-31 v1
Abstract
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long wave-length vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature.
Keywords
Cite
@article{arxiv.cond-mat/0012092,
title = {Phonons and related properties of extended systems from density-functional perturbation theory},
author = {S. Baroni and S. de Gironcoli and A. Dal Corso and P. Giannozzi},
journal= {arXiv preprint arXiv:cond-mat/0012092},
year = {2009}
}
Comments
52 pages, 14 figures, submitted to Review of Modern Physics