[Ifeffit] [Ext] Meaning of ldosNN
Alexey Boubnov
alexeyboubnov at gmail.com
Mon Mar 4 04:05:31 CST 2024
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!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.
> [image: 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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