[Wien] Core level shifts

[Michael Gurnett]

To look at initial state core level shifts (providing these are core states)
it is enough to simply write :3p for example in analysis. You would then get
a list of the 3p and 3pp energy levels. Thus also showing the shifts of the
surface components compared to the bulk components. Final state effects are
more complicated and take alot longer to calculate.

Michael


----- Original Message ----- 
From: "Lukasz Plucinski" <pluto at buphy.bu.edu>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, October 13, 2003 4:23 AM
Subject: [Wien] Core level shifts


> Dear Wien Users,
>
> I need to calculate core level shifts due to surface. For the surface
> valence band dispersions large slabs are necessary. I wonder if I could
> get reasonable results for surface core level shifts when using only a
> small slab - like 5 or 10 layers.
>
> The related question is how deep core levels I could calculate in this
> way? Is it possible fot core level shift at binding energy of around 200
> eV? What about E_b around 400 eV?
>
> Is it the parameter 'energy to separate core and valence bands' to be
> adjusted?
>
> Regards,
>
> Lukasz
>
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