Phonons and related properties of extended systems from density-functional perturbation theory

Details Phonons and related properties of extended systems from density-functional perturbation theory Phonons and related properties of extended systems from density-functional perturbation theory

2000-12-06

arxiv.org/abs/cond-mat/0012092v1

Rev. Mod. Phys. 73, 515-562 (2001)

Physics

Condensed Matter

Materials Science

52 pages, 14 figures, submitted to Review of Modern Physics

Scientific paper

10.1103/RevModPhys.73.515

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.

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