[Wien] Au 4f XPS spectra

[Laurence Marks]

One correction: Wien2k does chemical shifts quite well, you need to use the
Slater method as Peter already mentioned, putting a 1/2 core hole in each
of the two core states in turn. Spin-orbit for the valence is probably
useful.

___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Oct 12, 2025, 02:00 Lukasz Plucinski <lukasz.galaxy.s3 at gmail.com>
wrote:

> 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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