[CP2K-user] [CP2K:18091] Re: Yb:YAG crystal

[alberto]

Thanks for your advice.
So I try to do a PDOS calculation.
Do you think the DZVP-MOLOPT-SR-GTH basis set for Al, O, Y and Yb is a good 
basis?
I also thought of using the PBESOL hybrid base (in the manual I found this: 
HYB_GGA_XC_LC_WPBESOL_WHS which is the one with which I optimized the 
entire structure)

Alberto

Il giorno venerdì 25 novembre 2022 alle 17:48:39 UTC+1 volk... at gmail.com ha 
scritto:

> 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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