Phonons and related crystal properties from density-functional perturbation theory
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- 6 July 2001
- journal article
- research article
- Published by American Physical Society (APS) in Reviews of Modern Physics
- Vol. 73 (2), 515-562
- https://doi.org/10.1103/revmodphys.73.515
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.Keywords
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