[CP2K-user] [CP2K:18088] Re: Yb:YAG crystal

[alberto]

Thanks Victor,

I have already done some calculations starting from that structure.
I replaced an octahedral Al(III) cation in the cell with Yb(III) and 
optimized the structure with PBEsol and basis set MOLOPT to see how the 
structure was distorted.
But now I would like to find a way to evaluate the splitting of the f 
orbitals of Yb(III) when it is in that site in the crystal.


Alberto 

Il giorno venerdì 25 novembre 2022 alle 15:21:27 UTC+1 volk... at gmail.com ha 
scritto:

> 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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