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arxiv: cond-mat/0012092 · v1 · submitted 2000-12-06 · ❄️ cond-mat.mtrl-sci

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

classification ❄️ cond-mat.mtrl-sci
keywords density-functionalperturbationresponsetheoryapplicationsarticlecalculationcalculations
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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 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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