Systematic computation of crystal-field multiplets for x-ray core spectroscopies
Systematic computation of crystal-field multiplets for x-ray core spectroscopies
We present an approach to computing multiplets for core spectroscopies, whereby the crystal field is constructed explicitly from the positions and charges of surrounding atoms. The simplicity of the input allows the consideration of crystal fields of any symmetry and in particular facilitates the study of spectroscopic effects arising from …