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.
@article{arxiv.2108.07913,
title = {Web-Based Methods for X-ray and Photoelectron Spectroscopies},
author = {T. P. Devereaux and B. Moritz and C. Jia and J. J. Kas and J. J. Rehr},
journal= {arXiv preprint arXiv:2108.07913},
year = {2021}
}
Comments
6 pages, 10 figures. Software can be accessed at https://www-times.stanford.edu/index and https://times-webxrs.stanford.edu