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

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arxiv cond-mat/0012092 v1 pith:WC4OKCF6 submitted 2000-12-06 cond-mat.mtrl-sci

S. Baroni , S. de Gironcoli , A. Dal Corso , P. Giannozzi This is my paper · ORCID
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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Cited by 2 Pith papers

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Ab initio theory of the non-resonant Raman effect in crystals at finite temperature in comparison to experiment: The examples of GaN and BaZrS3

    cond-mat.mtrl-sci 2024-12 conditional novelty 6.0 of 10

    A finite-wavevector, polarization-resolved first-principles Raman theory combined with temperature-dependent phonons reproduces measured Raman spectra of GaN and BaZrS3.

  2. Understanding the origin of superconducting dome in electron-doped MoS$_2$ monolayer

    cond-mat.supr-con 2024-12 conditional novelty 6.0 of 10

    The superconducting dome in electron-doped MoS2 is recreated from first principles and traced to the 1x1 H to 2x2 charge-density-wave transition and later structural phases.

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