Web-Based Methods for X-ray and Photoelectron Spectroscopies

TL;DR

This paper introduces a user-friendly web application for simulating various X-ray and photoelectron spectroscopies of transition metals, making advanced spectral analysis more accessible to novices.

Contribution

It provides a simplified, web-based tool that incorporates complex electronic interactions and photon polarization effects for spectroscopic simulations.

Findings

Enables easy simulation of X-ray absorption and photoelectron spectra.

Highlights the importance of photon polarization in spectral features.

Facilitates educational and research applications for transition metal spectroscopy.

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.