: Mon, 4 Apr 2011 08:33:25 +0200
From: pblaha at theochem.tuwien.ac.at
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Projected bulk bandstructure
You would use the fat band representation and specify the surface atoms
and s,p or d-character.
This will show you bands which have
Dear all,
In order to get the surface state band structure from a slab calculation, I
want to plot the bulk projected band structure for comparison. For example the
surface of interest is (110), a very tedious way to get bulk projected band
structure is first to discretize (001) direction
You would use the fat band representation and specify the surface atoms
and s,p or d-character.
This will show you bands which have large character at the surface.
As next step you repeat that for other atoms. The partial charges of a
surface state decay rapidly into the bulk and the
at theochem.tuwien.ac.at
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Projected bulk bandstructure
You would use the fat band representation and specify the surface atoms
and s,p or d-character.
! ;
This will show you bands which have large character at the surface.
As next step
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