Data and code for "Explaining the extra crystal field mode in ACeX<sub>2</sub>"
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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 KCeO<sub>2</sub>, 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
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figshare创建时间：
2025-06-24
