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| documentation:tutorials:nio_crystal_field:xas_l23 [2016/10/10 09:41] – external edit 127.0.0.1 | documentation:tutorials:nio_crystal_field:xas_l23 [2025/11/20 03:29] (current) – external edit 127.0.0.1 | ||
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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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| The resulting spectra are: (Experimental data from Alders //et al.// [[http:// | The resulting spectra are: (Experimental data from Alders //et al.// [[http:// | ||
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