Web-Based Methods for X-ray and Photoelectron Spectroscopies
arXiv:2108.07913 · doi:10.1016/j.commatsci.2021.110814
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.
6 pages, 10 figures. Software can be accessed at https://www-times.stanford.edu/index and https://times-webxrs.stanford.edu