High-throughput density-functional perturbation theory phonons for inorganic materials

Guido Petretto, Shyam Dwaraknath, Henrique P.C. Miranda, Donald Winston, Matteo Giantomassi, Michiel J. Van Setten, Xavier Gonze, Kristin A. Persson, Geoffroy Hautier, Gian Marco Rignanese

Research output: Contribution to journalArticlepeer-review

80 Citations (Scopus)

Abstract

The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.

Original languageEnglish
Article number180065
JournalScientific Data
Volume5
DOIs
Publication statusPublished - 1 May 2018
Externally publishedYes

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