[Ifeffit] [Ext] Meaning of ldosNN

Fri Mar 1 04:25:15 CST 2024

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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>> This Message Is From an External Sender
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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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>> This Message Is From an External Sender
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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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