Details

Autor(en) / Beteiligte

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

Titel

Web-based methods for X-ray and photoelectron spectroscopies

Ist Teil von

• Computational materials science, 2021-12, Vol.200, p.110814, Article 110814

Ort / Verlag

United States: Elsevier B.V

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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. •A pair of web-based applications are introduced to enable a user to calculate X-ray photon spectroscopies.•The applications do not require downloads or installation and are driven by simple, intuitive interfaces.•Calculates photoemission, X-ray absorption, and resonant inelastic X-ray scattering.•Plots can be downloaded for further analysis.