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arXiv · 2108.07913

Web-Based Methods for X-ray and Photoelectron Spectroscopies

T. P. Devereaux·B. Moritz·C. Jia·J. J. Kas·J. J. Rehr
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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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T. P. Devereaux, B. Moritz, C. Jia, J. J. Kas, J. J. Rehr. 2021-08-18. Web-Based Methods for X-ray and Photoelectron Spectroscopies. https://doi.org/10.1016/j.commatsci.2021.110814

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