High-throughput computational X-ray absorption spectroscopy

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 nea...

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Detalles Bibliográficos
Autores principales: Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, Persson, Kristin A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2018
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6067047/
https://www.ncbi.nlm.nih.gov/pubmed/30063226
http://dx.doi.org/10.1038/sdata.2018.151
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author Mathew, Kiran
Zheng, Chen
Winston, Donald
Chen, Chi
Dozier, Alan
Rehr, John J.
Ong, Shyue Ping
Persson, Kristin A.
author_facet Mathew, Kiran
Zheng, Chen
Winston, Donald
Chen, Chi
Dozier, Alan
Rehr, John J.
Ong, Shyue Ping
Persson, Kristin A.
author_sort Mathew, Kiran
collection PubMed
description 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.
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spelling pubmed-60670472018-08-10 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. Sci Data Data Descriptor 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. Nature Publishing Group 2018-07-31 /pmc/articles/PMC6067047/ /pubmed/30063226 http://dx.doi.org/10.1038/sdata.2018.151 Text en Copyright © 2018, The Author(s) http://creativecommons.org/licenses/by/4.0/ Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ The Creative Commons Public Domain Dedication waiver http://creativecommons.org/publicdomain/zero/1.0/ applies to the metadata files made available in this article.
spellingShingle Data Descriptor
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
title High-throughput computational X-ray absorption spectroscopy
title_full High-throughput computational X-ray absorption spectroscopy
title_fullStr High-throughput computational X-ray absorption spectroscopy
title_full_unstemmed High-throughput computational X-ray absorption spectroscopy
title_short High-throughput computational X-ray absorption spectroscopy
title_sort high-throughput computational x-ray absorption spectroscopy
topic Data Descriptor
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6067047/
https://www.ncbi.nlm.nih.gov/pubmed/30063226
http://dx.doi.org/10.1038/sdata.2018.151
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