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 <ter...@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 > ZjQcmQRYFpfptBannerStart > This Message Is From an External Sender > This message came from outside your organization. > > ZjQcmQRYFpfptBannerEnd > 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 <alexeyboub...@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 > ZjQcmQRYFpfptBannerStart > This Message Is From an External Sender > This message came from outside your organization. > > ZjQcmQRYFpfptBannerEnd > 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 < > jaskirat...@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 >> ZjQcmQRYFpfptBannerStart >> This Message Is From an External Sender >> This message came from outside your organization. >> >> ZjQcmQRYFpfptBannerEnd >> 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 <alexeyboub...@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 >>> ZjQcmQRYFpfptBannerStart >>> This Message Is From an External Sender >>> This message came from outside your organization. >>> >>> ZjQcmQRYFpfptBannerEnd >>> 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 <jaskirat...@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 >>> ZjQcmQRYFpfptBannerStart >>> This Message Is From an External Sender >>> This message came from outside your organization. >>> >>> ZjQcmQRYFpfptBannerEnd >>> 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 <ter...@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 >>>> ZjQcmQRYFpfptBannerStart >>>> This Message Is From an External Sender >>>> This message came from outside your organization. >>>> >>>> ZjQcmQRYFpfptBannerEnd >>>> 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 <alexeyboub...@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 >>>> ZjQcmQRYFpfptBannerStart >>>> This Message Is From an External Sender >>>> This message came from outside your organization. >>>> >>>> ZjQcmQRYFpfptBannerEnd >>>> 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 <ter...@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 >>>> >>>> >>>> Sent from my iPhone >>>> >>>> On Feb 27, 2024, at 12:05 PM, jaskirat brar <jaskirat...@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 >>>> ZjQcmQRYFpfptBannerStart >>>> This Message Is From an External Sender >>>> This message came from outside your organization. >>>> >>>> ZjQcmQRYFpfptBannerEnd >>>> 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 >>>> >>>> _______________________________________________ >>>> Ifeffit mailing list >>>> Ifeffit@millenia.cars.aps.anl.gov >>>> https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit__;!!G_uCfscf7eWS!aZP1BDjgsNnrOFFkY-6t0OnsOnN5mmrssJDNY5HoNmF_ntsH5djIMTbbM-6hCa2wBIYpwGp3yQqezDshnSZSeCRHP1NP_Ianag$ >>>> >>>> <https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit__;!!G_uCfscf7eWS!dF_FuUMpD3zCGepbCmdnpOqXNJhrQOAMiv1pA4fv3Fl0yWl83L5dZNhf1Pz4592MJ4IQZ5IljtilabSGeGwUdkyK2i0a$> >>>> Unsubscribe: >>>> 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