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Title: High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

Abstract

ABO3 perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In this work, we present an exhaustive dataset of formation energies of 5,329 cubic and distorted perovskites that were calculated using first-principles density functional theory. In addition to formation energies, several additional properties such as oxidation states, band gap, oxygen vacancy formation energy, and thermodynamic stability with respect to all phases in the Open Quantum Materials Database are also made publicly available. This large dataset for this ubiquitous crystal structure type contains 395 perovskites that are predicted to be thermodynamically stable, of which many have not yet been experimentally reported, and therefore represent theoretical predictions. In conclusion, the dataset thus opens avenues for future use, including materials discovery in many research-active areas.

Authors:
ORCiD logo [1];  [1]
  1. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1490970
Grant/Contract Number:  
FG02-07ER46433; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 4; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Emery, Antoine A., and Wolverton, Chris. High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites. United States: N. p., 2017. Web. https://doi.org/10.1038/sdata.2017.153.
Emery, Antoine A., & Wolverton, Chris. High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites. United States. https://doi.org/10.1038/sdata.2017.153
Emery, Antoine A., and Wolverton, Chris. Tue . "High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites". United States. https://doi.org/10.1038/sdata.2017.153. https://www.osti.gov/servlets/purl/1490970.
@article{osti_1490970,
title = {High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites},
author = {Emery, Antoine A. and Wolverton, Chris},
abstractNote = {ABO3 perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In this work, we present an exhaustive dataset of formation energies of 5,329 cubic and distorted perovskites that were calculated using first-principles density functional theory. In addition to formation energies, several additional properties such as oxidation states, band gap, oxygen vacancy formation energy, and thermodynamic stability with respect to all phases in the Open Quantum Materials Database are also made publicly available. This large dataset for this ubiquitous crystal structure type contains 395 perovskites that are predicted to be thermodynamically stable, of which many have not yet been experimentally reported, and therefore represent theoretical predictions. In conclusion, the dataset thus opens avenues for future use, including materials discovery in many research-active areas.},
doi = {10.1038/sdata.2017.153},
journal = {Scientific Data},
number = ,
volume = 4,
place = {United States},
year = {2017},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 23 works
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Figures / Tables:

Figure 1 Figure 1: List of elements considered for the A and B sites. Elements are color-coded as a function of the number of stable perovskites with the respective elements on the A and B sites. (Bottom) Histogram representation of formation energies and band gap of compounds calculated in this work.

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    Works referencing / citing this record:

    Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure
    journal, May 2014

    • Castelli, I. E.; Jacobsen, K. W.
    • Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 5
    • DOI: 10.1088/0965-0393/22/5/055007

    Classification of perovskite and other ABO3-type compounds
    journal, February 1957

    • Roth, R. S.
    • Journal of Research of the National Bureau of Standards, Vol. 58, Issue 2
    • DOI: 10.6028/jres.058.010

    The thermodynamic scale of inorganic crystalline metastability
    journal, November 2016

    • Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping
    • Science Advances, Vol. 2, Issue 11
    • DOI: 10.1126/sciadv.1600225

    Structural Predictions in the ABO3 Phase Diagram
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    • Giaquinta, Daniel M.; zur Loye, Hans-Conrad
    • Chemistry of Materials, Vol. 6, Issue 4
    • DOI: 10.1021/cm00040a007

    Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX 3 Perovskites
    journal, June 2016

    • Kim, Chiho; Pilania, Ghanshyam; Ramprasad, Rampi
    • The Journal of Physical Chemistry C, Vol. 120, Issue 27
    • DOI: 10.1021/acs.jpcc.6b05068

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


    The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
    journal, December 2015


    New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
    journal, May 2002

    • Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn
    • Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3
    • DOI: 10.1107/s0108768102006948

    Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites
    journal, November 2014

    • Curnan, Matthew T.; Kitchin, John R.
    • The Journal of Physical Chemistry C, Vol. 118, Issue 49
    • DOI: 10.1021/jp507957n

    Perspective: Materials informatics and big data: Realization of the “fourth paradigm” of science in materials science
    journal, April 2016

    • Agrawal, Ankit; Choudhary, Alok
    • APL Materials, Vol. 4, Issue 5
    • DOI: 10.1063/1.4946894

    Materials Informatics: The Materials “Gene” and Big Data
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    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

    Tunable Oxygen Vacancy Formation Energetics in the Complex Perovskite Oxide Sr x La 1– x Mn y Al 1– y O 3
    journal, November 2014

    • Deml, Ann M.; Stevanović, Vladan; Holder, Aaron M.
    • Chemistry of Materials, Vol. 26, Issue 22
    • DOI: 10.1021/cm5033755

    Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
    journal, September 1976


    Perspective: Codesign for materials science: An optimal learning approach
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    • Lookman, Turab; Alexander, Francis J.; Bishop, Alan R.
    • APL Materials, Vol. 4, Issue 5
    • DOI: 10.1063/1.4944627

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    • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 25, Issue 5
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    New cubic perovskites for one- and two-photon water splitting using the computational materials repository
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    • Castelli, Ivano E.; Landis, David D.; Thygesen, Kristian S.
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    • DOI: 10.1039/c2ee22341d

    Formability of ABO3 perovskites
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    The perovskite structure—a review of its role in ceramic science and technology
    journal, November 2000

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    Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
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    Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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    • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
    • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
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    • DOI: 10.1021/ci00038a003

    Oxidation energies of transition metal oxides within the GGA + U framework
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    • O'Keefe, Michael; Brese, N. E.
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    From ultrasoft pseudopotentials to the projector augmented-wave method
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    High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
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    Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.