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EnglishThis 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,
| Titolo: | Phonons and related crystal properties from density-functional perturbation theory |
| Autori: | |
| Data di pubblicazione: | 2001 |
| Rivista: | |
| 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, |
| Handle: | http://hdl.handle.net/11390/679669 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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