High-throughput computational X-ray absorption spectroscopy

Details

• Alternative Title:
  Sci Data
• Personal Author:
  Mathew, Kiran ; Zheng, Chen ; Winston, Donald ; Chen, Chi ; Dozier, Alan ; Rehr, John J. ; Ong, Shyue Ping ; Persson, Kristin A.
• 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.
• Subjects:
  Atomistic Models Data Descriptor Materials Science Scientific Data
• Source:
  Sci Data. 2018; 5.
• Pubmed ID:
  30063226
• Pubmed Central ID:
  PMC6067047
• Document Type:
  Journal Article
• Volume:
  5
• Collection(s):
  CDC Public Access
• Main Document Checksum:
  urn:sha256:2be91866c2f29cbc8371f676c6b87828003f2cbb443cfa90042cca8c19ca310c
• Download URL:
  https://stacks.cdc.gov/view/cdc/58253/cdc_58253_DS1.pdf
• File Type:
  [PDF - 960.70 KB ]