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

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. 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:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1460315
Grant/Contract Number:  
AC02-05CH11231
Resource 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
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

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., 2018. 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. Tue . "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}
}

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    Works referencing / citing this record:

    FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications
    journal, May 2015

    • Jain, Anubhav; Ong, Shyue Ping; Chen, Wei
    • Concurrency and Computation: Practice and Experience, Vol. 27, Issue 17
    • DOI: 10.1002/cpe.3505

    Dispersion Relations for Phonons in KCl at 80 and 300°K
    journal, January 1969


    Crystal Dynamics of Cesium Iodide
    journal, August 1971


    Electron localization in the disordered conductors TiNiSn and HfNiSn observed by Raman and infrared spectroscopies
    journal, September 1994


    Phonon spectra from short non-thermally equilibrated molecular dynamics simulations
    journal, March 1994


    High-throughput electronic band structure calculations: Challenges and tools
    journal, August 2010


    AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
    journal, June 2012


    Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
    journal, February 2013


    AiiDA: automated interactive infrastructure and database for computational science
    journal, January 2016


    Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
    journal, March 2018


    ABINIT: First-principles approach to material and nanosystem properties
    journal, December 2009


    Recent developments in the ABINIT software package
    journal, August 2016


    The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
    journal, May 2018


    How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids
    journal, July 2017


    Phase Stabilization and Phonon Properties of Single Crystalline Rhombohedral Indium Oxide
    journal, April 2008

    • Wang, Ch. Y.; Dai, Y.; Pezoldt, J.
    • Crystal Growth & Design, Vol. 8, Issue 4
    • DOI: 10.1021/cg700910n

    Raman tensor elements of β-Ga2O3
    journal, November 2016

    • Kranert, Christian; Sturm, Chris; Schmidt-Grund, Rüdiger
    • Scientific Reports, Vol. 6, Issue 1
    • DOI: 10.1038/srep35964

    Absorption and reflection infrared spectra of MgO and other diatomic compounds
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    Raman study of phonon modes and disorder effects in Pb1−xSrxSe alloys grown by molecular beam epitaxy
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    • Chen, J.; Shen, W. Z.
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    • Duman, S.; Sütlü, A.; Bağcı, S.
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    • Kanney, L. B.; Gillis, N. S.; Raich, J. C.
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    • Massa, N. E.; Mitra, S. S.; Prask, H.
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    • DOI: 10.1063/1.434564

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    • Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping
    • Journal of Materials Research, Vol. 31, Issue 8
    • DOI: 10.1557/jmr.2016.80

    Promising thermoelectric materials of Cu 3 VX 4 (X=S, Se, Te): A Cu-V-X framework plus void tunnels
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    • Liu, Xiao-Peng; Feng, Zhen-Zhen; Guo, Shu-Ping
    • International Journal of Modern Physics C, Vol. 30, Issue 08
    • DOI: 10.1142/s0129183119500451