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@ iit. edu> wrote: Just remember that in most
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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@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

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On Mar 4, 2024, at 4:06 AM, Alexey Boubnov <alexeyboubnov@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://journals.aps.org/prb/pdf/10.1103/PhysRevB.10.3197. 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@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@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



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-------- Original message --------
From: jaskirat brar <jaskiratb23@gmail.com>
Date: 2/29/24 08:24 (GMT+01:00)
To: XAFS Analysis using Ifeffit <ifeffit@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@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

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On Feb 27, 2024, at 1:58 PM, alexeyboubnov <alexeyboubnov@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 



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-------- Original message --------
From: Jeffrey Terry <terryj@iit.edu>
Date: 2/27/24 19:18 (GMT+01:00)
To: XAFS Analysis using Ifeffit <ifeffit@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


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On Feb 27, 2024, at 12:05 PM, jaskirat brar <jaskiratb23@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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