NiO ligand field

This section shows several calculations of NiO in the ligand-field approximation. The substructure follows the same line as the tutorial on Crystal-field. Noticeable differences are in the example calculating partial excitations. For ligand field one can also the projection to different configurations.

This tutorial compares calculated spectra to experiment. In order to make the plots you need to download the experimental data. You can download them in a zip file here nio_data.zip. Please unpack this file and make sure to have the folders NiO_Experiment and NiO_Radial in the same folder as you do the calculations. And as always, if used in a publication, please cite the original papers that published the data.

Groundstate
XAS $L_{2,3}$
Energy level diagram
Temperature
FY RIXS nIXS include
FY $L_{2,3}M_{4,5}$
FY $L_{2,3}M_{1}$
RIXS $L_{2,3}M_{4,5}$
RIXS $L_{2,3}M_{1}$
nIXS $M_{4,5}$
nIXS $L_{2,3}$
Density matrix plot
XAS $L_{2,3}$ as conductivity tensor
XAS $L_{2,3}$ partial excitations

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NiO ligand field

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