High-throughput Density-Functional Perturbation Theory phonons for inorganic materials
Posted on 2018-04-26 - 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)
GP
Guido Petretto
SD
Shyam Dwaraknath
HM
Henrique P. C. Miranda
DW
Donald Winston
MG
Matteo Giantomassi
GR
Gian-Marco Rignanese
MV
Michiel J. Van Setten
XG
Xavier Gonze
KP
Kristin A Persson
GH
Geoffroy Hautier