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Journal Article

Web-based methods for X-ray and photoelectron spectroscopies

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.

Author(s)
Thomas P. Devereaux
Brian Moritz
Chunjing Jia
Joshua J. Kas
John J. Rehr
Journal Name
Computational Materials Science
Publication Date
September 3, 2021
DOI
10.1016/j.commatsci.2021.110814