X-Ray Absorption Spectra

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Methodology

All the spectra(only K-edge XANES currently) were computed using the FEFF code. For each structure, spectra were computed with each symmetrically unique site in the structure as the absorbing site. The workflow used for the calculations can be found in the open source comprehensive materials science workflow package, Atomate in the atomate.feff namespace. The package leverages Pymatgen and Fireworks packages for the generation of the input/output files for the calculations and for the workflow execution management respectively.

These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Presentation of Spectra

The computed absorption coefficient for an element in the given structure is set to the absorption coefficient averaged over all the sites in the structure with that element.

See MP's database builder repository Emmet (emmet.feff.builders.xas module) for details.

References

K. Mathew, J. H. Montoya, A. Faghaninia, S. Dwarakanath, M. Aykol, H. Tang, I. Chu, T. Smidt, B. Bocklund, M. Horton, J. Dagdalen, B. Wood, Z. Liu, J. Neaton, S. P. Ong, K. Persson, A. Jain, Atomate: A High-Level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows, Computational Materials Science (accepted), 2017