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| documentation:tutorials:nio_ligand_field:xas_l23 [2016/10/10 09:41] – external edit 127.0.0.1 | 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 {{ : | ||
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