[CP2K-user] Absorption spectra for bulk metals
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
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.
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.
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