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Phonons and related crystal properties from density-functional perturbation theory
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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.
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Metadata
- Authors
- Baroni, S., de Gironcoli, S., Dal Corso, A., & Giannozzi, P.
- Venue
- Reviews of Modern Physics
- Publisher
- American Physical Society (APS)
- Published
- 2001-07-06
- Volume
- 73
- Issue
- 2
- Pages
- 515-562
- ISSN
- 0034-6861 (ISSN-L)
- 1539-0756
- OpenAlex
- W1550186202
- Cited by
- 10,043
- References
- 5
- FWCI
- 46.20
- Type
- journal article
- Language
- en
- Open access
- green
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