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

Emery, Antoine A.; Wolverton, Chris

doi:10.1038/sdata.2017.153

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:

^[1]; Wolverton, Chris ^[1]

Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering

Publication Date:: 2017-10-17

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.  doi:10.1038/sdata.2017.153.

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                    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

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                    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.

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@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}

}

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Figures / Tables:

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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