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documentation:tutorials:nio_ligand_field:xas_l23 [2016/10/10 09:41]
127.0.0.1 external edit
documentation:tutorials:nio_ligand_field:xas_l23 [2018/03/20 11:05] (current)
Maurits W. Haverkort
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 Once the ground-state is calculated one can calculate the spectra. This example shows the Ni $2p$ to $3d$ excitations in NiO. Note that these excitations have an energy of more than 800 electron Volt, which is much higher than the chemically relevant energy scales. Non-the-less these kind of spectroscopy contain useful information on the local ground-state wave-function and the low energy effective Hamiltonian. ​ Once the ground-state is calculated one can calculate the spectra. This example shows the Ni $2p$ to $3d$ excitations in NiO. Note that these excitations have an energy of more than 800 electron Volt, which is much higher than the chemically relevant energy scales. Non-the-less these kind of spectroscopy contain useful information on the local ground-state wave-function and the low energy effective Hamiltonian. ​
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 +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 {{ :​documentation:​tutorials:​nio_crystal_field:​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. 
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