[Wien] Missing Pu 6d photoionization cross-section data

[Peter Blaha]

Definitely, the 6d states will contribute to the valence XPS.

I don't know why there are no crosssections for Pu-6d, maybe the 
original publications say something ....

However, there are 6d-data for other actinides and I suggest you create 
your own Pu-6d set by inter-/extrapolation of the crosssections of 
neighbouring atoms.
Or - as a first step - copy the Np / Am 6d data to Pu6d.txt and 
calculate the PES spectra. An average of the two spectra (one with Np, 
the other with Am) should be quite good.

Am 12.10.2025 um 00:18 schrieb Francisco Garcia:
> Dear Users,
> 
> Quite recently Bagheri and Blaha have shown that the valence band XPS 
> can be obtained by weighting the partial DOS with energy-dependent 
> photoionization cross-sections, followed by the application of Gaussian 
> broadening instrumentation effects and Lorentzian broadening for 
> lifetime effects.
> 
> Pu has a valence of 5f^5 6d^1 7s^2, however the cross-section data 
> in SRC_pes/Crosssections contains no data on Pu 6d. Should the Pu 6d 
> states be ignored in the valence band XPS calculation?
> 
> Thanks!
> 
> FG
> 
> 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
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