High-throughput computational X-ray absorption spectroscopy

Mathew, Kiran; Zheng, Chen; Winston, Donald; Chen, Chi; Dozier, Alan; Rehr, John J.; Ong, Shyue Ping; Persson, Kristin A.

doi:10.1038/sdata.2018.151

Title: High-throughput computational X-ray absorption spectroscopy

Abstract

X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.

Authors:

Mathew, Kiran ^[1]; Zheng, Chen ^[2]; Winston, Donald ^[3]; Chen, Chi ^[2]; Dozier, Alan ^[4]; Rehr, John J. ^[5]; Ong, Shyue Ping ^[2];

^[1]

Univ. of California, Berkeley, CA (United States). Dept. of Materials Science
Univ. of California, San Diego, CA (United States). Dept. of Nanoengineering
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area
National Inst. for Occupational Safety and Health (NIOSH), Cincinnati, OH (United States). Division of Applied Research and Technology
Univ. of Washington, Seattle, WA (United States). Dept. of Physics

Publication Date:: Tue Jul 31 00:00:00 EDT 2018

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

OSTI Identifier:: 1477360

Grant/Contract Number:: AC02-05CH11231; 1640899

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Data

Additional Journal Information:: Journal Volume: 5; Journal ID: ISSN 2052-4463

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; atomistic models; materials science; scientific data

Citation Formats


                    Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, and Persson, Kristin A. High-throughput computational X-ray absorption spectroscopy.  United States: N. p., 2018. 
Web.  doi:10.1038/sdata.2018.151.

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                    Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, & Persson, Kristin A. High-throughput computational X-ray absorption spectroscopy.  United States.  https://doi.org/10.1038/sdata.2018.151

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                    Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, and Persson, Kristin A. Tue .  
"High-throughput computational X-ray absorption spectroscopy".  United States.  https://doi.org/10.1038/sdata.2018.151.  https://www.osti.gov/servlets/purl/1477360.

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@article{osti_1477360,

  title        = {High-throughput computational X-ray absorption spectroscopy},

  author       = {Mathew, Kiran and Zheng, Chen and Winston, Donald and Chen, Chi and Dozier, Alan and Rehr, John J. and Ong, Shyue Ping and Persson, Kristin A.},

  abstractNote = {X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.},

  doi          = {10.1038/sdata.2018.151},

  journal      = {Scientific Data},

  number       = ,

  volume       = 5,

  place        = {United States},

  year         = {Tue Jul 31 00:00:00 EDT 2018},

  month        = {Tue Jul 31 00:00:00 EDT 2018}

}

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