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.
Journal Name
Computational Materials Science
Publication Date
September 3, 2021
DOI
10.1016/j.commatsci.2021.110814