[Ifeffit] [Ext] Meaning of ldosNN

Mon Mar 4 23:10:47 CST 2024

Dear Alexey and Jeff,

Thank you so much for your valuable input.
Following your suggestions, I can analyze my data properly now.

Jaskirat

On Mon, Mar 4, 2024 at 3:53 PM Jeffrey Terry <terryj at iit.edu> wrote:

> Just remember that in most cases that the valence band in XPS is not
> element specific. It contains signal from all elements weighted by the
> photoionization cross section and element concentration. Also, the final
> state in the valence band lacks
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> Just remember that in most cases that the valence band in XPS is not
> element specific. It contains signal from all elements weighted by the
> photoionization cross section and element concentration. Also, the final
> state in the valence band lacks a core hole. The hole is within the valence
> band itself so it is in a more delocalized state.
>
> Things like resonant photoemission and Cooper minima can effect this
> weighting significantly though
>
> Jeff
>
> Sent from my iPhone
>
> On Mar 4, 2024, at 4:06 AM, Alexey Boubnov <alexeyboubnov at gmail.com>
> wrote:
>
> 
> Dear Jaskirat, yes, why not? I am not very familiar with XPES, but here is
> a paper where they did it, and the results look similar to yours: https:
> //journals. aps. org/prb/pdf/10. 1103/PhysRevB. 10. 3197. Important to
> explicitly state that you are
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> Dear Jaskirat,
>
> yes, why not? I am not very familiar with XPES, but here is a paper where
> they did it, and the results look similar to yours:
> https://urldefense.us/v3/__https://journals.aps.org/prb/pdf/10.1103/PhysRevB.10.3197__;!!G_uCfscf7eWS!aZP1BDjgsNnrOFFkY-6t0OnsOnN5mmrssJDNY5HoNmF_ntsH5djIMTbbM-6hCa2wBIYpwGp3yQqezDshnSZSeCRHP1O2G-WQAA$ 
> <https://urldefense.us/v3/__https://journals.aps.org/prb/pdf/10.1103/PhysRevB.10.3197__;!!G_uCfscf7eWS!cMKBocodRU_h5F2F4HJyq3Qm8yY9ZoHkVKuo78V0bxZ3G5ZaBDYdW11j49dHzxMLkrEINUeUIg5HITg19ydmyCIovhVsHR5EXAXx$>.
> Important to explicitly state that you are looking at 3d-bands.
>
> Best regards,
> Alexey
>
> Am Fr., 1. März 2024 um 11:26 Uhr schrieb jaskirat brar <
> jaskiratb23 at gmail.com>:
>
>> Dear Alexey, Thank you for your comments. I understood the meaning of
>> ldosNN. I have one more query though. I have simulated the DOS of Ni by
>> using feff and DFT. I find that the DOS corresponding to potential 01
>> (without core hole) matches
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>> Dear Alexey,
>>
>> Thank you for your comments. I understood the meaning of ldosNN.
>> I have one more query though.
>>
>> I have simulated the DOS of Ni by using feff and DFT. I find that the DOS
>> corresponding to potential 01 (without core hole) matches well with the DFT
>> results, as shown in the figure below.
>> <fig.jpg>
>>
>> Please advise me if it is appropriate to compare the DOS simulated by
>> feff (corresponding to potential 01) with the DFT results and the
>> experimental valence band spectra obtained from X-ray photoemission
>> spectroscopy.
>>
>> Thanks and regards,
>>
>> Jaskirat
>>
>> On Thu, Feb 29, 2024 at 6:32 PM alexeyboubnov <alexeyboubnov at gmail.com>
>> wrote:
>>
>>> Dear Jaskirat, 0 is the absorber being excited so it has a core hole, 1
>>> is another Ni, without the core hole. They are slightly different, even if
>>> they are equivalent atoms in the alloy. Hope this helps. Best regards,
>>> AlexeySent from my T-Mobile
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>>> Dear Jaskirat,
>>>
>>> 0 is the absorber being excited so it has a core hole, 1 is another Ni,
>>> without the core hole. They are slightly different, even if they are
>>> equivalent atoms in the alloy.
>>>
>>> Hope this helps.
>>>
>>> Best regards,
>>> Alexey
>>>
>>>
>>>
>>> Sent from my T-Mobile 4G LTE Device
>>>
>>> -------- Original message --------
>>> From: jaskirat brar <jaskiratb23 at gmail.com>
>>> Date: 2/29/24 08:24 (GMT+01:00)
>>> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>>> Subject: Re: [Ifeffit] [Ext] Meaning of ldosNN
>>>
>>> Dear Alexey, Thank you for your comments. However, I still have a doubt.
>>> The ldos01. dat and ldos02. dat both correspond to Ni atoms, but the DOS
>>> looks different. I can not understand why it is so. Could you comment on
>>> this, or maybe suggest
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>>> Dear Alexey,
>>>
>>> Thank you for your comments.
>>>
>>> However, I still have a doubt.
>>>
>>> The ldos01.dat and ldos02.dat both correspond to Ni atoms, but the DOS
>>> looks different. I can not understand why it is so.
>>> Could you comment on this, or maybe suggest some references that can
>>> help me understand this.
>>>
>>> Thanks and regards,
>>> Jaskirat
>>>
>>> On Wed, Feb 28, 2024 at 2:04 AM Jeffrey Terry <terryj at iit.edu> wrote:
>>>
>>>> Now I don’t remember which one it is(was). I thought there was a
>>>> separate file for each projection. In a few minutes I’ll go run a
>>>> calculation and double check. Should have done that first instead of
>>>> relying on memory. JeffSent from my iPhoneOn
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>>>> Now I don’t remember which one it is(was).
>>>>
>>>> I thought there was a separate file for each projection. In a few
>>>> minutes I’ll go run a calculation and double check. Should have done that
>>>> first instead of relying on memory.
>>>>
>>>> Jeff
>>>>
>>>> Sent from my iPhone
>>>>
>>>> On Feb 27, 2024, at 1:58 PM, alexeyboubnov <alexeyboubnov at gmail.com>
>>>> wrote:
>>>>
>>>> 
>>>> Hi Jeff, If i recall it correctly, ldosNN correspond to the unique
>>>> potentials NN, with the relevant orbitals within each file. Just noticed
>>>> that you replied in a different way, which might be confusing. Best
>>>> regards, Alexey Sent from my T-Mobile
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>>>> Hi Jeff,
>>>>
>>>> If i recall it correctly, ldosNN correspond to the unique potentials
>>>> NN, with the relevant orbitals within each file.
>>>>
>>>> Just noticed that you replied in a different way,  which might be
>>>> confusing.
>>>>
>>>> Best regards,
>>>> Alexey
>>>>
>>>>
>>>>
>>>> Sent from my T-Mobile 4G LTE Device
>>>>
>>>> -------- Original message --------
>>>> From: Jeffrey Terry <terryj at iit.edu>
>>>> Date: 2/27/24 19:18 (GMT+01:00)
>>>> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>>>> Subject: Re: [Ifeffit] [Ext]  Meaning of ldosNN
>>>>
>>>> Hi Jaskirat,
>>>>
>>>> Those are the s (l=0), p (l=1), and d (l=2) projected local density of
>>>> states calculated using the potentials and atom geometries that you put in
>>>> your model within the distance range that you told it to use when you set
>>>> up the calculation.
>>>>
>>>> Jeff
>>>>
>>>>
>>>> Sent from my iPhone
>>>>
>>>> On Feb 27, 2024, at 12:05 PM, jaskirat brar <jaskiratb23 at gmail.com>
>>>> wrote:
>>>>
>>>> 
>>>> Dear list I have a question regarding DOS calculations using feff. (I
>>>> am using feff8. 2) I have calculated the DOS of V-doped Ni, with Ni as the
>>>> central atom and Ni and V as neighboring atoms. The potential indexes are 0
>>>> - Ni 1 - Ni 2 - VI have
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>>>> Dear list
>>>>
>>>> I have a question regarding DOS calculations using feff. (I am using
>>>> feff8.2)
>>>> I have calculated the DOS of V-doped Ni, with Ni as the central atom
>>>> and Ni and V as neighboring atoms. The potential indexes are
>>>> 0 - Ni
>>>> 1 - Ni
>>>> 2 - V
>>>> I have obtained ldos00.dat, ldos01.dat, and ldos02.dat files
>>>> corresponding to the l-projected DOS for the NNth potential index.
>>>> I am not clear about the meaning of ldosNN.
>>>> Does it correspond to the DOS of the central atom modified by the
>>>> presence of the potential index NN? If yes, does ldos02 contain the effect
>>>> of both potentials 01 and 02 or that of just 02?
>>>> If this is not the case, what does ldosNN mean?
>>>>
>>>> Kindly provide your comments to clarify this.
>>>>
>>>> Thanks in advance.
>>>>
>>>> Jaskirat Brar
>>>> FMP Lab, South Campus
>>>> IIT Mandi, H.P., India
>>>>
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