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

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.
Authors:
 [1] ;  [2] ;  [1] ;  [2] ;  [1] ;  [1] ;  [1] ;  [3] ;  [1] ; ORCiD logo [1]
  1. Univ. Catholique de Louvain, Louvain-la-Neuve (Belgium)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 5; Journal Issue: none; Related Information: © The Author(s) 2018.; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1460315

Petretto, Guido, Dwaraknath, Shyam, Miranda, Henrique P. C., Winston, Donald, Giantomassi, Matteo, van Setten, Michiel J., Gonze, Xavier, Persson, Kristin A., Hautier, Geoffroy, and Rignanese, Gian -Marco. High-throughput density-functional perturbation theory phonons for inorganic materials. United States: N. p., Web. doi:10.1038/sdata.2018.65.
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. High-throughput density-functional perturbation theory phonons for inorganic materials. United States. doi:10.1038/sdata.2018.65.
Petretto, Guido, Dwaraknath, Shyam, Miranda, Henrique P. C., Winston, Donald, Giantomassi, Matteo, van Setten, Michiel J., Gonze, Xavier, Persson, Kristin A., Hautier, Geoffroy, and Rignanese, Gian -Marco. 2018. "High-throughput density-functional perturbation theory phonons for inorganic materials". United States. doi:10.1038/sdata.2018.65. https://www.osti.gov/servlets/purl/1460315.
@article{osti_1460315,
title = {High-throughput density-functional perturbation theory phonons for inorganic materials},
author = {Petretto, Guido and Dwaraknath, Shyam and Miranda, Henrique P. C. and Winston, Donald and Giantomassi, Matteo and van Setten, Michiel J. and Gonze, Xavier and Persson, Kristin A. and Hautier, Geoffroy and Rignanese, Gian -Marco},
abstractNote = {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.},
doi = {10.1038/sdata.2018.65},
journal = {Scientific Data},
number = none,
volume = 5,
place = {United States},
year = {2018},
month = {5}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865