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documentation:tutorials:nio_crystal_field:nixs_m45 [2016/10/10 09:41] – external edit 127.0.0.1documentation:tutorials:nio_crystal_field:nixs_m45 [2025/11/20 03:29] (current) – external edit 127.0.0.1
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 Inelastic x-ray scattering IXS (non-resonant) nIXS or x-ray Raman scattering allows one to measure non-dipolar allowed transitions. A powerful technique to look at even $d$-$d$ transitions with well defined selection rules \cite{Haverkort:2007bv, vanVeenendaal:2008kv, Hiraoka:2011cq}, but can also be used to determine orbital occupations of rare-earth ions that are fundamentally not possible to determine using dipolar spectroscopy \cite{Willers:2012bz}. Inelastic x-ray scattering IXS (non-resonant) nIXS or x-ray Raman scattering allows one to measure non-dipolar allowed transitions. A powerful technique to look at even $d$-$d$ transitions with well defined selection rules \cite{Haverkort:2007bv, vanVeenendaal:2008kv, Hiraoka:2011cq}, but can also be used to determine orbital occupations of rare-earth ions that are fundamentally not possible to determine using dipolar spectroscopy \cite{Willers:2012bz}.
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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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 NF=10 NF=10
 NB=0 NB=0
-IndexDn_3d={0,1,2,3,4} +IndexDn_3d={0,2,4,6,8} 
-IndexUp_3d={5,6,7,8,9}+IndexUp_3d={1,3,5,7,9}
  
 -- define operators on this basis -- define operators on this basis
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   for j = 1,#oppList do   for j = 1,#oppList do
     expectationvalue = Chop(psiList[i]*oppList[j]*psiList[i])     expectationvalue = Chop(psiList[i]*oppList[j]*psiList[i])
-    io.write(string.format("%6.3f ",expectationvalue))+    io.write(string.format("%6.3f ",Complex.Re(expectationvalue)))
   end   end
   io.write("\n")   io.write("\n")
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 The spectrum produced: The spectrum produced:
  
-{{:documentation:tutorials:nio_crystal_field:nionixs_dd.png?nolink |}}+{{:documentation:tutorials:nio_crystal_field:nionixs_dd.png?nolink}}
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