[CP2K-user] [CP2K:18092] Re: Yb:YAG crystal

[alberto]

*PBEsol hybrid functional

Il giorno venerdì 25 novembre 2022 alle 18:51:07 UTC+1 alberto ha scritto:

> 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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