High-throughput Density-Functional Perturbation Theory phonons for inorganic materials

Posted on 26.04.2018 - 09:01
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.

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Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C.; Winston, Donald; Giantomassi, Matteo; Rignanese, Gian-Marco; et al. (2018): High-throughput Density-Functional Perturbation Theory phonons for inorganic materials. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.3938023.v1
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AUTHORS (10)

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