[Wien] DOS of slab

[Fecher, Gerhard]

This might give rise to a "philosophical" question: What is the space ocupied by the topmost layer ?

To use the DOS of the atoms in the "topmost" layer will neglect the interstitial between the atoms, that is, the DOS will be not the one of the complete
"topmost" layer but only the one inside the MT spheres around the atoms that are defined to be in a selected layer. 
(Note, already for bulk materials, the total DOS is not the sum of the atomic DOSs)
However, to what layer does the interstitial belong ? What if the surface is buckled ?
And further, is the vacuum part of the "topmost" layer or not ?

I wonder whether the Critic 2 code of the Oviedo Group in Spain can help by using a Baader analysis, 
and to calculate the DOS inside of the space filling basins instead of spheres.
This might improve the situation but still leaves some questions open.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von pieper [pieper at ifp.tuwien.ac.at]
Gesendet: Donnerstag, 4. Mai 2017 10:22
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS of slab

Assuming that you meant this to be a question, and that nobody answered
up to now: If you want a plot of some partial DOS for a bulk crystal,
you select an atom in the unit cell and possibly some orbital. Now you
want to calculate the partial DOS of the topmost layer ... did you try
(to understand) what happens if you select the atom(s) in your topmost
layer?


Am 29.04.2017 08:15, schrieb emami seyyed amir abbas:
> Dear users.
>
> I am trying to calculate the electronic and magnetic properties of a
> thin film. I created a slab of 5 monolayer and run the scf. I desire
> to obtain the DOS of the just  top monolayer but there is no option in
> DOS program for this task. In DOS program i can plot DOS just for
> specific atom not layer.
>
> best regards.
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---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564



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