Phonons and related crystal properties from density-functional perturbation theory

Citation
S. Baroni et al., Phonons and related crystal properties from density-functional perturbation theory, REV M PHYS, 73(2), 2001, pp. 515-562
Citations number
269
Categorie Soggetti
Physics
Journal title
REVIEWS OF MODERN PHYSICS
ISSN journal
00346861 → ACNP
Volume
73
Issue
2
Year of publication
2001
Pages
515 - 562
Database
ISI
SICI code
0034-6861(200104)73:2<515:PARCPF>2.0.ZU;2-K
Abstract
This article reviews the current status of lattice-dynamical calculations i n crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. Several specialized topics are treat ed, including the implementation for metals, the calculation of the respons e to macroscopic electric fields and their relevance to long-wavelength vib rations in polar materials, the response to strain deformations, and higher -order responses. The success of this methodology is demonstrated with a nu mber of applications existing in the literature,