BCM polytype structures from DFT - Data and Resources

Lany, Stephan

doi:10.17025/1532370

Title: BCM polytype structures from DFT - Data and Resources

Dataset
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Abstract

This dataset contains structure files and results of density functional theory (DFT) calculations for the 12R (ground state) and 10H (metastable at ambient temperature) polytypes of BaCe0.25Mn0.75O3 (BCM). Starting from the experimentally determined average crystal structures, the structures were generated by sampling of the magnetic (12R and 10H) and atomic (10H) configurations based on DFT energies.

Authors:

Lany, Stephan

National Renewable Energy Lab. (NREL), Golden, CO (United States); National Renewable Energy Laboratory

Publication Date:: Sat Jun 29 04:00:00 UTC 2019

DOE Contract Number:: AC36-08GO28308

Research Org.:: EMN-H2AWSM (Energy Materials Network HydroGEN)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Office (EE-3F)

Subject:: 08 HYDROGEN; STCH, EMN, H2awsm, EMN, Inorganic Crystal Structure Database,

OSTI Identifier:: 1532370

DOI:: https://doi.org/10.17025/1532370

Citation Formats


                    Lany, Stephan. BCM polytype structures from DFT - Data and Resources.  United States: N. p., 2019. 
        Web.  doi:10.17025/1532370.

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                    Lany, Stephan. BCM polytype structures from DFT - Data and Resources.  United States.  doi:https://doi.org/10.17025/1532370

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                    Lany, Stephan. 2019.  
"BCM polytype structures from DFT - Data and Resources".  United States.  doi:https://doi.org/10.17025/1532370.  https://www.osti.gov/servlets/purl/1532370. Pub date:Sat Jun 29 04:00:00 UTC 2019

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@article{osti_1532370,

  title        = {BCM polytype structures from DFT - Data and Resources},

  author       = {Lany, Stephan},

  abstractNote = {This dataset contains structure files and results of density functional theory (DFT) calculations for the 12R (ground state) and 10H (metastable at ambient temperature) polytypes of BaCe0.25Mn0.75O3 (BCM). Starting from the experimentally determined average crystal structures, the structures were generated by sampling of the magnetic (12R and 10H) and atomic (10H) configurations based on DFT energies.},

  doi          = {10.17025/1532370},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jun 29 04:00:00 UTC 2019},

  month        = {Sat Jun 29 04:00:00 UTC 2019}

}

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DOI: https://doi.org/10.17025/1532370

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