[Wien] Calculating XPS spectra in Wien2k

[Rocquefelte]

Dear James,

If you want to compare valence XPS spectrum with the DOS deduced from 
your Wien2k calculation, you will obtain a qualitative agreement.
Concerning the core states, you may have access to the energy of these 
states in the case.scfc file. These values are relative to the fermi 
level given in the case.scf file.
Thus you should modify these energies in such a way to have a fermi 
level comparable to your XPS experiment (the top of the valence).

Here is an example based on TiO2 rutile :

- Energy of Ti 2p1/2 (2p* in scfc file) = -442.5 eV
- Energy of Ti 2p3/2 (2p in scfc file) = -436.7 eV

- Energy of O 1s = -504.2 eV

These values should be compared to the following experimental XPS 
binding energies (BE):

- BE Ti 2p1/2 = 464.4 eV
- BE Ti 2p3/2 = 458.6 eV

- BE O 1s = 530.1 eV

So, as you can see, a strong deviation (of about 30 eV) is observed 
between experimental and calculated data.
However, I would believed that the deviation is smaller if you compare 
different BE in a same structure.

Hope that this email will help you

Regards



James Enterkin a écrit :
> Dear All,
>
> I was wondering if anyone would know how to go about calculating the 
> energy of an XPS peak?
> I have a converged structure, and would like to be able to calculate 
> the binding energy of an electron on a specific atom in the structure, 
> to see if it matches up with the shift in the experimental XPS of that 
> same structure.
> If anyone has previously done this or similar, or knows what method 
> would be best to go about this, your suggestions would be most helpful.
>
> Thank you,
> Jim
>
> --
> James A. Enterkin
> j-enterkin at nortwestern.edu <mailto:j-enterkin at nortwestern.edu>
> Ph.D. Candidate
> K.R. Poeppelmeier and L.D. Marks Groups
> Department of Chemistry, Northwestern University
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