[CP2K-user] [CP2K:18090] Re: Yb:YAG crystal

[Victor Volkov]

According to my experience,
when one calls for PDOS,
CP2K prints each type of state for each type of atom in a separate column.
Therefore, I think, if you have one Yb3+ substitution, you would be able to 
read energies of its s, p, d and f electron states
according to the definition of the basis you use.

Victor   

On Friday, November 25, 2022 at 5:38:45 PM UTC+3 alberto wrote:

> 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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