[Wien] Au 4f XPS spectra

[Lukasz Plucinski]

Dear Francisco,

I was thinking Au 4f is a well-behaved doublet. If this is the case, then
there is not much to calculate in WIEN2k, one can get it from one electron
L-dot-S Hamiltonian.

If you want cross sections with different light polarizations, light
incidence, and angular dependences for a certain kind of lattice, then you
can use some photoelectron diffraction code, for example EDAC.

If you want to investigate details of Au 4f due to some correlations, then
you need to make atomic term calculations (one would need to include 4f
terms together with valence band terms) to get multiplets. I don't think
WIEN2k can do this because it is an effective one-electron code. But I
think Au 4f looks quite clean, so I am not sure there is any sizable effect.

I am not sure how much WIEN2k can do about chemical shifts, but this can be
checked in slab calculations. Maybe others in the mailing list know if this
could be reasonable.

Also, there are many things that can happen with XPS spectra, Chuck Fadley
has written several reviews many years back.

Best,
Lukasz

On Sun, Oct 12, 2025 at 5:49 AM Francisco Garcia <garcia.ff.000 at gmail.com>
wrote:

> Dear Prof. Blaha and Users,
>
> I am interested in calculating the 4f XPS spectra of Au. I want to know if
> the sequence of steps below is correct.
>
> Step 1: Treat the Au 4f states as valence electrons using the open-core
> method. This requires running a regular SCF calculation and making the
> necessary and careful adjustments to case.inc, case.in1 and case.in2.
>
> Step 2: With the modified case.inc, case.in1 and case.in2 files,
> re-initialize dstart and continue the calculations.
>
> Step 3: Since the 4f states have been forced into the valence region, the
> recently developed Bagheri-Blaha valence band XPS method can be used to
> compute the 4f XPS spectra.
>
> Thanks and let me know your thoughts.
>
> FG
>
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