[CP2K-user] [CP2K:18086] Yb:YAG crystal

[alberto]

Hello cp2k users,
I want to study a crystal of YAG (Y3Al5O12) doped with Yb3 +.

The cation Yb(III) tends to replace Y(III), since the two cations have very 
similar ionic radii.
Hence Yb (III)   occupies the dodecahedral sites of the crystal.
However, in the scientific literature it is hypothesized that a small 
percentage of doping Yb(III)   can occupy the octahedral sites, i.e. 
Yb(III)   replaces Al(III)   cations.
This hypothesis is supported by recent spectroscopic evidence. The 
experimental data are present in the article 
https://doi.org/10.1016/j.jssc.2022.123577
  [image: Yb_YAG_splitting_orbitals.jpg]  

I would like to succeed or evaluate the splitting of the f orbitals of the 
Yb3 + ion when it occupies the octahedral site of the crystal.

Is there any way I could deal with this kind of problem on CP2K?

I would have thought of bad structure or pdos calculations to extract this 
information (although I think it is not a simple thing and maybe it is not 
the correct way to go).
I have no experience with this type of calculations, but if you have 
suggestions I try to perform them following the guidelines of the exercise 
https://www.cp2k.org/exercises:2017_uzh_cmest:band.

Thanks for your help

Alberto

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