skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO 3 perovskites

Abstract

ABO 3 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
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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. doi: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. doi: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. doi: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
Citation information provided by
Web of Science

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.

Save / Share:

Works referenced in this record:

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

Effective ionic radii in oxides and fluorides
journal, May 1969

  • Shannon, R. D.; Prewitt, C. T.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 25, Issue 5
  • DOI: 10.1107/S0567740869003220

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

Atom sizes and bond lengths in molecules and crystals
journal, April 1991

  • O'Keefe, Michael; Brese, N. E.
  • Journal of the American Chemical Society, Vol. 113, Issue 9
  • DOI: 10.1021/ja00009a002

The inorganic crystal structure data base
journal, May 1983

  • Bergerhoff, G.; Hundt, R.; Sievers, R.
  • Journal of Chemical Information and Modeling, Vol. 23, Issue 2
  • DOI: 10.1021/ci00038a003

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
journal, April 2016

  • Lookman, Turab; Alexander, Francis J.; Bishop, Alan R.
  • APL Materials, Vol. 4, Issue 5
  • DOI: 10.1063/1.4944627

Materials Informatics: The Materials “Gene” and Big Data
journal, July 2015


First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
journal, September 2007

  • R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C.
  • Advanced Materials, Vol. 19, Issue 20
  • DOI: 10.1002/adma.200700843

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Formability of ABO3 perovskites
journal, June 2004


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

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

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


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

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012


Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
journal, April 2012


New cubic perovskites for one- and two-photon water splitting using the computational materials repository
journal, January 2012

  • Castelli, Ivano E.; Landis, David D.; Thygesen, Kristian S.
  • Energy & Environmental Science, Vol. 5, Issue 10
  • DOI: 10.1039/c2ee22341d

Structural stability and formability of AB O 3 -type perovskite compounds
journal, November 2007

  • Zhang, Huan; Li, Na; Li, Keyan
  • Acta Crystallographica Section B Structural Science, Vol. 63, Issue 6
  • DOI: 10.1107/S0108768107046174

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


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
journal, July 2016


Density functional theory and the band gap problem
journal, September 1986

  • Perdew, John P.
  • International Journal of Quantum Chemistry, Vol. 30, Issue 3
  • DOI: 10.1002/qua.560300314

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

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
journal, September 2005


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

The Computational Materials Repository
journal, November 2012

  • Landis, David D.; Hummelshoj, Jens S.; Nestorov, Svetlozar
  • Computing in Science & Engineering, Vol. 14, Issue 6
  • DOI: 10.1109/MCSE.2012.16

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


The quickhull algorithm for convex hulls
journal, December 1996

  • Barber, C. Bradford; Dobkin, David P.; Huhdanpaa, Hannu
  • ACM Transactions on Mathematical Software, Vol. 22, Issue 4
  • DOI: 10.1145/235815.235821

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

  • Bhalla, A. S.; Guo, Ruyan; Roy, Rustum
  • Materials Research Innovations, Vol. 4, Issue 1
  • DOI: 10.1007/s100190000062

Oxygen transport in perovskite and related oxides: A brief review
journal, April 2010


Structural Predictions in the ABO3 Phase Diagram
journal, April 1994

  • Giaquinta, Daniel M.; zur Loye, Hans-Conrad
  • Chemistry of Materials, Vol. 6, Issue 4
  • DOI: 10.1021/cm00040a007

Self-consistent G W calculations for semiconductors and insulators
journal, June 2007


Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


Ab initio energetics of La B O 3 ( 001 ) ( B = Mn , Fe, Co, and Ni) for solid oxide fuel cell cathodes
journal, December 2009


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

    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
    journal, April 1994

    • 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


    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
    journal, July 2015


    Oxygen transport in perovskite and related oxides: A brief review
    journal, April 2010


    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

    Perspective: Codesign for materials science: An optimal learning approach
    journal, April 2016

    • Lookman, Turab; Alexander, Francis J.; Bishop, Alan R.
    • APL Materials, Vol. 4, Issue 5
    • DOI: 10.1063/1.4944627

    First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
    journal, September 2007

    • R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C.
    • Advanced Materials, Vol. 19, Issue 20
    • DOI: 10.1002/adma.200700843

    New cubic perovskites for one- and two-photon water splitting using the computational materials repository
    journal, January 2012

    • Castelli, Ivano E.; Landis, David D.; Thygesen, Kristian S.
    • Energy & Environmental Science, Vol. 5, Issue 10
    • DOI: 10.1039/c2ee22341d

    Formability of ABO3 perovskites
    journal, June 2004


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

    • Bhalla, A. S.; Guo, Ruyan; Roy, Rustum
    • Materials Research Innovations, Vol. 4, Issue 1
    • DOI: 10.1007/s100190000062

    Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
    journal, September 2005


    The inorganic crystal structure data base
    journal, May 1983

    • Bergerhoff, G.; Hundt, R.; Sievers, R.
    • Journal of Chemical Information and Modeling, Vol. 23, Issue 2
    • DOI: 10.1021/ci00038a003

    Atom sizes and bond lengths in molecules and crystals
    journal, April 1991

    • O'Keefe, Michael; Brese, N. E.
    • Journal of the American Chemical Society, Vol. 113, Issue 9
    • DOI: 10.1021/ja00009a002

    The quickhull algorithm for convex hulls
    journal, December 1996

    • Barber, C. Bradford; Dobkin, David P.; Huhdanpaa, Hannu
    • ACM Transactions on Mathematical Software, Vol. 22, Issue 4
    • DOI: 10.1145/235815.235821

    Density functional theory and the band gap problem
    journal, September 1986

    • Perdew, John P.
    • International Journal of Quantum Chemistry, Vol. 30, Issue 3
    • DOI: 10.1002/qua.560300314

    High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
    journal, July 2016


    Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    journal, July 1996


      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.