Reviews of Modern Physics
Phonons and related crystal properties from density-functional perturbation theory
✓ Free legal copy found
Preprint, hosted by Cornell University (arxiv.org)
This is the authors’ own version from before peer review, so it may differ from the published paper.
Read the free PDF →Other free copies
Abstract
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential 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-wavelength 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.
DOI: 10.1103/revmodphys.73.515 · Publisher: American Physical Society (APS)