[Wien] (no subject)

[Laurence Marks]

One comment (a pet peeve). Not to be harsh about these tools, but if you
are looking at an oxide it is very unlikely that anything you generate with
a simple tool such as any of these methods will be close to reality. Even
with semiconductors this is often not the case, as is well established for
Si and the III-V compounds. I suggest looking at the experimental
literature first before doing surface GIGO, of which there is alas rather a
lot at the moment.

On Mon, Jul 6, 2015 at 10:55 AM, Oleg Rubel <orubel at lakeheadu.ca> wrote:

> There are two possibilities: use structure editor (an octave tool, which
> is a part of Wien2k) or VESTA package. See this thread for details
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12541.html
>
> Once you have the surface, layers can be removed manually to achieve a
> desired termination. If the material is an insulator, the surface
> terminated with one type of atoms may be metallic and not stable; it will
> undergo a surface reconstruction.
>
> I hope it will help
> Oleg
>
> > On Jul 6, 2015, at 11:17, chin Sansu <chinsabsu at yahoo.in> wrote:
> >
> > Dear Wien2k users
> >
> > Is there any way to terminate atomic-layer of a surface with particular
> atomic layers in 2D cases?
> > Like in ABC compound I want to terminate my surface layer once with A, B
> and then C.
> > I looked around previous mails but no specific approach found.
> > Any help will be acknowledged.
> >
> > best
> > Chin
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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