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

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

doi:10.1038/sdata.2018.65

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

Journal Article · Tue May 01 00:00:00 EDT 2018 · Scientific Data

DOI:https://doi.org/10.1038/sdata.2018.65· OSTI ID:1460315

Petretto, Guido ^[1]; Dwaraknath, Shyam ^[2]; Miranda, Henrique P. C. ^[1]; Winston, Donald ^[2]; Giantomassi, Matteo ^[1]; van Setten, Michiel J. ^[1]; Gonze, Xavier ^[1]; Persson, Kristin A. ^[3]; Hautier, Geoffroy ^[1];

^[1]

Univ. Catholique de Louvain, Louvain-la-Neuve (Belgium)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)

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. As a result, 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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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1460315

Journal Information:: Scientific Data, Vol. 5, Issue none; Related Information: © The Author(s) 2018.; ISSN 2052-4463

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 99 works

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High-throughput Density-Functional Perturbation Theory phonons for inorganic materials [Supplemental Data] Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C. https://doi.org/10.6084/m9.figshare.c.3938023.v1 The current record is supplemented by this collection	collection	April 2018
High-throughput Density-Functional Perturbation Theory phonons for inorganic materials [Supplemental Data] Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C. https://doi.org/10.6084/m9.figshare.c.3938023 The current record is supplemented by this collection	collection	April 2018
Parsed phonon data Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C. https://doi.org/10.6084/M9.FIGSHARE.5649298 The current record is supplemented by this dataset	dataset	January 2018
Parsed phonon data Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C. https://doi.org/10.6084/m9.figshare.5649298.v1 The current record is supplemented by this dataset	dataset	January 2018
DDB files Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C. https://doi.org/10.6084/M9.FIGSHARE.5857959 The current record is supplemented by this dataset	dataset	January 2018
DDB files Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C. https://doi.org/10.6084/m9.figshare.5857959.v1 The current record is supplemented by this dataset	dataset	January 2018
Analyzing data scripts Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C. https://doi.org/10.6084/m9.figshare.5857962 The current record is supplemented by this dataset	dataset	January 2018
Analyzing data scripts Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C. https://doi.org/10.6084/m9.figshare.5857962.v1 The current record is supplemented by this dataset	dataset	January 2018