[CP2K-user] [CP2K:18087] Re: Yb:YAG crystal

[Victor Volkov]

Hello:
I wonder if this is the structure you would have to adopt
https://materialsproject.org/materials/mp-3050?formula=Y3Al5O12
Victor

On Friday, November 25, 2022 at 2:40:11 PM UTC+3 alberto wrote:

> 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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