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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 Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
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. https://doi.org/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. https://doi.org/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 = {Tue May 01 00:00:00 EDT 2018},
month = {Tue May 01 00:00:00 EDT 2018}
}

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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

Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
journal, February 2014


Infrared‐active lattice vibrations in alkali azides
journal, July 1977

  • Massa, N. E.; Mitra, S. S.; Prask, H.
  • The Journal of Chemical Physics, Vol. 67, Issue 1
  • DOI: 10.1063/1.434564

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships
journal, April 2016

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

Thermal conductivity in PbTe from first principles
journal, June 2015


Superconductivity in Doped s p 3 Semiconductors: The Case of the Clathrates
journal, December 2003


Lattice Dynamics of Silver Chloride
journal, June 1970

  • Vijayaraghavan, P. R.; Nicklow, R. M.; Smith, H. G.
  • Physical Review B, Vol. 1, Issue 12
  • DOI: 10.1103/PhysRevB.1.4819

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

Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO 2 α-quartz and stishovite
journal, April 1995


Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization
journal, November 2015


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


Recent developments in the ABINIT software package
journal, August 2016


Photoluminescence Spectra and Vibrational Structures of the SrS:Ce[sup 3+] and SrSe:Ce[sup 3+] Phosphors
journal, January 1987

  • Yamashita, N.
  • Journal of The Electrochemical Society, Vol. 134, Issue 11
  • DOI: 10.1149/1.2100315

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


High-pressure Raman spectroscopy study of wurtzite ZnO
journal, February 2002

  • Decremps, Fredéric; Pellicer-Porres, Julio; Saitta, A. Marco
  • Physical Review B, Vol. 65, Issue 9
  • DOI: 10.1103/PhysRevB.65.092101

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013


Phonon Frequencies in NaBr
journal, February 1970


Optical and acoustical phonon properties of BeTe
journal, February 1998


First-principles calculation of the electronic, dielectric, and dynamical properties of CaF 2
journal, November 2003


First-principles phonon calculations of thermal expansion in Ti 3 SiC 2 , Ti 3 AlC 2 , and Ti 3 GeC 2
journal, May 2010


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


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


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


First-principles study of dynamical and dielectric properties of tetragonal zirconia
journal, August 2001


Boundary conditions in periodic density functional calculations of insulating materials
journal, April 2011


Giant LO-TO splittings in perovskite ferroelectrics
journal, May 1994


Structural, elastic, electronic, and phonon properties of zinc-blende and wurtzite BeO
journal, February 2009

  • Duman, S.; Sütlü, A.; Bağcı, S.
  • Journal of Applied Physics, Vol. 105, Issue 3
  • DOI: 10.1063/1.3075814

Electron-phonon interactions from first principles
journal, February 2017


Phonons Optiques de CaO, SrO, BaO Au Centre de la Zone de Brillouin à 300 et 17K
journal, January 1972


Crystal dynamics of caesium fluoride
journal, October 1973


Born effective charges of barium titanate: Band-by-band decomposition and sensitivity to structural features
journal, March 1995


Lattice dynamics and phase transition in sodium azidea)
journal, July 1977

  • Kanney, L. B.; Gillis, N. S.; Raich, J. C.
  • The Journal of Chemical Physics, Vol. 67, Issue 1
  • DOI: 10.1063/1.434544

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


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


Lattice Dynamics of CsBr
journal, December 1971


Ab initio calculation of phonon dispersions in semiconductors
journal, March 1991

  • Giannozzi, Paolo; de Gironcoli, Stefano; Pavone, Pasquale
  • Physical Review B, Vol. 43, Issue 9
  • DOI: 10.1103/PhysRevB.43.7231

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


Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

Lattice Dynamics and Bond Polarity of Be-Chalcogenides A New Class of II-VI Materials
journal, September 1999


Strain-Induced Ferroelectricity in Simple Rocksalt Binary Oxides
journal, January 2010


Crystal Dynamics of Cesium Iodide
journal, August 1971


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


High-pressure study of the β -to- α transition in Ga 2 O 3
journal, March 2006


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


Absorption and reflection infrared spectra of MgO and other diatomic compounds
journal, October 2003


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


Phonon Dispersion Relations in NaCl
journal, February 1969


Theory of lattice-dynamical properties of solids: Application to Si and Ge
journal, September 1982


Lattice Dynamics of Lithium Fluoride
journal, April 1968


Phonon thermal transport in strained and unstrained graphene from first principles
journal, April 2014


Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
journal, October 2013

  • Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.
  • Critical Reviews in Solid State and Materials Sciences, Vol. 39, Issue 1
  • DOI: 10.1080/10408436.2013.772503

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

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


Raman study of phonon modes and disorder effects in Pb1−xSrxSe alloys grown by molecular beam epitaxy
journal, January 2006

  • Chen, J.; Shen, W. Z.
  • Journal of Applied Physics, Vol. 99, Issue 1
  • DOI: 10.1063/1.2159079

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


High-pressure lattice dynamics and thermoelasticity of MgO
journal, April 2000

  • Karki, B. B.; Wentzcovitch, R. M.; de Gironcoli, S.
  • Physical Review B, Vol. 61, Issue 13
  • DOI: 10.1103/PhysRevB.61.8793

Semiconductors: Data Handbook
book, January 2004


Optical and acoustical phonon properties of BeTe
journal, February 1998


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

High-throughput Density-Functional Perturbation Theory phonons for inorganic materials [Supplemental Data]
collection, April 2018

  • Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C.
  • figshare-Supplementary information for journal article at DOI: 10.1038/sdata.2018.65, 3 files
  • DOI: 10.6084/m9.figshare.c.3938023

Semiconductors: Data Handbook
journal, August 2004


High-throughput Density-Functional Perturbation Theory phonons for inorganic materials [Supplemental Data]
collection, April 2018

  • Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C.
  • figshare-Supplementary information for journal article at DOI: 10.1038/sdata.2018.65, 3 files
  • DOI: 10.6084/m9.figshare.c.3938023.v1

Strain-induced ferroelectricity in simple rocksalt binary oxides
text, January 2009


High-throughput electronic band structure calculations: challenges and tools
text, January 2010


AiiDA: Automated Interactive Infrastructure and Database for Computational Science
text, January 2015


Crystal Dynamics of Cesium Iodide
journal, August 1971


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


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


Crystal dynamics of caesium fluoride
journal, October 1973


Zero-point-motion effects on the structure of C 60
journal, August 1992

  • Kohanoff, Jorge; Andreoni, Wanda; Parrinello, Michele
  • Physical Review B, Vol. 46, Issue 7
  • DOI: 10.1103/physrevb.46.4371

Lattice Dynamics of Cesium Chloride
journal, November 1972


Raman Scattering from RbF and RbBr
journal, December 1973


First-principles study of the effect of pressure on the five zirconia polymorphs. II. Static dielectric properties and Raman spectra
journal, August 2010


Evolution of crystal structures in metallic elements
journal, May 2013


Linear-Response Calculation of the Electron-Phonon Coupling in Doped CaCu O 2
journal, November 1996


Reproducibility in density functional theory calculations of solids
journal, March 2016


Photoluminescence Spectra and Vibrational Structures of the SrS:Ce[sup 3+] and SrSe:Ce[sup 3+] Phosphors
journal, January 1987

  • Yamashita, N.
  • Journal of The Electrochemical Society, Vol. 134, Issue 11
  • DOI: 10.1149/1.2100315

How the Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids
preprint, January 2017


Works referencing / citing this record:

Predicting Thermal Properties of Crystals Using Machine Learning
journal, December 2019

  • Tawfik, Sherif Abdulkader; Isayev, Olexandr; Spencer, Michelle J. S.
  • Advanced Theory and Simulations, Vol. 3, Issue 2
  • DOI: 10.1002/adts.201900208

Towards ultimate impedance of phonon transport by nanostructure interface
journal, January 2019

  • Ohnishi, Masato; Shiomi, Junichiro
  • APL Materials, Vol. 7, Issue 1
  • DOI: 10.1063/1.5055570

Thermal conductance across β-Ga 2 O 3 -diamond van der Waals heterogeneous interfaces
journal, March 2019

  • Cheng, Zhe; Yates, Luke; Shi, Jingjing
  • APL Materials, Vol. 7, Issue 3
  • DOI: 10.1063/1.5089559

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
journal, February 2020

  • Poncé, Samuel; Li, Wenbin; Reichardt, Sven
  • Reports on Progress in Physics, Vol. 83, Issue 3
  • DOI: 10.1088/1361-6633/ab6a43

Rocketsled: a software library for optimizing high-throughput computational searches
journal, April 2019

  • Dunn, Alexander; Brenneck, Julien; Jain, Anubhav
  • Journal of Physics: Materials, Vol. 2, Issue 3
  • DOI: 10.1088/2515-7639/ab0c3d

Vibrational and dielectric properties of monolayer transition metal dichalcogenides
journal, July 2019


Promising thermoelectric materials of Cu 3 VX 4 (X=S, Se, Te): A Cu-V-X framework plus void tunnels
journal, August 2019

  • Liu, Xiao-Peng; Feng, Zhen-Zhen; Guo, Shu-Ping
  • International Journal of Modern Physics C, Vol. 30, Issue 08
  • DOI: 10.1142/s0129183119500451

Discovery of ST1 centers in natural diamond
journal, August 2019

  • Balasubramanian, Priyadharshini; Metsch, Mathias H.; Reddy, Prithvi
  • Nanophotonics, Vol. 8, Issue 11
  • DOI: 10.1515/nanoph-2019-0148

First-Principle Calculation of High Absorption-TlGaTe2 for Photovoltaic Application
journal, August 2019

  • Rasukkannu, Murugesan; Velauthapillai, Dhayalan; Vajeeston, Ponniah
  • Materials, Vol. 12, Issue 17
  • DOI: 10.3390/ma12172667

Discovery of ST1 centers in natural diamond
preprint, January 2019


High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors
journal, June 2019


First-Principle Calculation of High Absorption-TlGaTe2 for Photovoltaic Application
journal, August 2019

  • Rasukkannu, Murugesan; Velauthapillai, Dhayalan; Vajeeston, Ponniah
  • Materials, Vol. 12, Issue 17
  • DOI: 10.3390/ma12172667

Direct prediction of phonon density of states with Euclidean neural networks
text, January 2020


Machine Learning on Neutron and X-Ray Scattering
text, January 2021