[Pw_forum] Electron affinity calculation

[Alexander Shaposhnikov]

Hello Dr. Baroni,

Thank you, i was thinking about  surface myself,
good to know i was in the right direction!
I will try to create slab surface model. 

Best Regards,
Alexander Shaposhnkov


On Saturday 27 January 2007 13:54, Stefano Baroni wrote:
> On Jan 27, 2007, at 8:39 AM, Alexander Shaposhnikov wrote:
> > My question is, what is the established approach for the
> > calculations of
> > electron affinity for the plane wave band dft calculations?
>
> I believe, you should first ask (and answer) the preliminary
> question: what makes " ... the first conduction band ...
> meaningful ..?.. " The answer does not depend on the theoretical
> approach (DFT), nor on the basis set (plane waves), but on nature:
> the surface. So, in order to calculate electron affinities in an
> extended system you have to simulate "the place the added electron
> comes from", i.e. the vacuum, and the interface between that place
> and the solid, i.e. a surface.
>
> Hope this clarifies a bit.
>
> Stefano
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -
> Trieste
> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
>
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