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Phonons and related properties of extended systems from density-functional perturbation theory

S. Baroni·S. de Gironcoli·A. Dal Corso·P. Giannozzi
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Abstract

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential 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 wave-length 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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S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi. 2000-12-06. Phonons and related properties of extended systems from density-functional perturbation theory. https://doi.org/10.1103/revmodphys.73.515

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