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DOE OSTI · 1818138

Web-based methods for X-ray and photoelectron spectroscopies

Devereaux, Thomas P.·Moritz, Brian·Jia, Chunjing·Kas, Joshua J.·Rehr, John. J.
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Abstract

We present a simplified web-based application for simulating x-ray and photoelectron spectra of transition metals, built around the notion that web-based applications lower the bar for novice users. The application provides a simple interface to simulate x-ray absorption spectroscopy, resonant inelastic x-ray scattering, and angle-resolved photoemission spectroscopy, incorporating the effects of local electronic interactions, which give rise to multiplets, spin-orbit coupling, crystal field effects, and ligand hybridization/charge transfer. Results can be obtained that highlight the key role of photon polarization.

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36 MATERIALS SCIENCE75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITYARPESRIXSXASangle-resolved photoemissionphotoemissionresonant inelastic x-ray scatteringx-ray absorptionx-ray scatteringx-ray spectroscopy

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Devereaux, Thomas P., Moritz, Brian, Jia, Chunjing, Kas, Joshua J., Rehr, John. J.. 2021-09-03. Web-based methods for X-ray and photoelectron spectroscopies. https://doi.org/10.1016/j.commatsci.2021.110814

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36 MATERIALS SCIENCE↗