[Pw_forum] separate the surface state and surface resonance state from the bulk state

[Stefano de Gironcoli]

Dear Wenmei Ming,

surface states are, by definition, localized at the surface and, in term
of band energy, they are located in gaps of the bulk-projected bund
structure.
as such you can identify them in the list of eigenvalues and then plot
their three dimensional density using (for instance) the post processing
tool pp.x (plot_num=7)...
resonant surface states are more tricky as they do not correspond to a
single state but to an energy window and extend inside your slab ...
they can be visualized by looking at the integrated local density of
states (ILDOS) plot_num=10 in the energy window of interest.

Hope this helps,

stefano de Gironcoli -SISSA & DEMOCRITOS


yaoyugui wrote:
> Dear all,
> I am simulating the Be(0001) surface through N-layer slab construction.
> But how can I decompose the calculated bands into surface states and
> bulk states.
> From a few publications concerning DFT calculation of surface structure,
> the final bands are showed as surface projected bulk bands,
> distinctively pointing out
> the surface states and the surface resonance states.
> How can I separate the surface state and surface resonance state from
> the bulk state
> using PWSCF package? or additional codes are required ?
> Could anyone give me suggestion?
> Thanks a million.
> Wenmei Ming
> Institue of Physics,
> Chinese Academy of Sciences
> Beijing 100190
> People's Republic of China
>
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