Data and code for "Explaining the extra crystal field mode in ACeX2"

This directory contains the data and code used to model coupling between crystal electric fields and phonons. This includes spectroscopic data and density functional calculations for KCeO2, and a model fit for this compound. The three scripts (all Jupyter python notebooks) are:1. KCeO2_CEF-PhononModelTakes the DFT calculations and builds a point charge model to describe the phonon distortions.2. KCeO2_ToyModelMakes a simple toy model to describe KCeO2 and NaCeO2 based on a somple optical phonon3. KCeO2_RefitDataRefit the KCeO2 inelastic neutron scattering data with the toy model constructed in the previous script