[CP2K-user] [CP2K:18101] Re: Yb:YAG crystal

[alberto]

Dear Victor,
soon I will start to do some tests to see if I can calculate the splitting 
of the Yb (III) orbitals. This I need to justify the presence of a band in 
the spectrum of a Yb: YAG ceramic which could be due to the occupation of a 
small percentage of the Yb(III) cations of octahedral sites in the crystal.

I will keep you updated

Best

Alberto

Il giorno venerdì 25 novembre 2022 alle 22:34:40 UTC+1 volk... at gmail.com ha 
scritto:

> > Do you think the DZVP-MOLOPT-SR-GTH basis set for Al, O, Y and Yb is a 
> good basis? 
>
> Dear Albert
> I believe, to my humble opinion,
> whatever variances you would study for Yb3+
> would be curious.
> Personally, I am curious:
> in 1989, I had my first laser engineering with YAG and Phosphate Glass 50 
> cm rods
> nano-pulsing once in 2 seconds to cool; the condensers were half meter.
> "-) 
> Best.
> Victor
>
>   
>
> On Fri, Nov 25, 2022 at 8:51 PM alberto <albesan... at gmail.com> wrote:
>
>> 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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>

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