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

[Victor Volkov]

Good luck, Alberto.
The attached pdf could be relevant.
Best
Victor

On Mon, Nov 28, 2022 at 11:59 AM alberto <albesantonocito at gmail.com> wrote:

> 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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