[CP2K-user] Absorption spectra for bulk metals

NGastaPooh roma... at gmail.com
Mon Jul 1 20:07:31 CET 2019


Somewhat an update, may be it'll help somebody.

There's an article on photoemission spectrum of Palladium that has a rather 
detailed description of steps needed to produce such spectrum using known 
band structure.

https://www.sciencedirect.com/science/article/pii/0038109870906447

It's based on 3-step model of photoemission, and to get a smooth high 
quality picture one will have to obtain other essential data, like electron 
MFP, work function of the material etc. But curves that are based purely on 
bands may still be a good starting point.

So the answer is yes, it's possible.

Best,
Pooh

среда, 13 марта 2019 г., 16:20:31 UTC-5 пользователь NGastaPooh написал:
>
> Dear CP2K users,
>
> I'm looking for a way to plot absorption spectra for bulk Na and K, so I 
> can reproduce ARPES experimental data. I know that with some assumptions 
> one can get band structures from ARPES data and directly compare them with 
> calculated bands using DFT framework. However, I want to get initial 
> intensity vs binding (initial state) energy spectrum. Is it possible to do 
> so with CP2K? 
>
> I would greatly appreciate any feedback.
>
> Thanks,
> Pooh
>
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