[Wien] Metallic Behavior of Si 100 layer

[Muhammad Sajjad]

Dear Delamore and Oleg
Thank you very much for your kind suggestions.

@Delamore: The attached structure is in fine symmetry and I am trying this
for further calculations and will update once done with the calculations.

@Oleg: I understood your point. Dangling bonds and less than required Si-Si
distance are prominent reason of sending the Si 100 in metallic category.
Could you please guide me how to add second H atom at the surface with Si?
If possible please add the structure your made.

True Regards
M. Sajjad
KAUST, KSA.


On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel <orubel at lakeheadu.ca> wrote:

> In addition to that: The surface is truncated in a way that each Si has
> *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed
> to passivate dangling bonds. I enclosed a sketch (I hope it will come
> through) where the proposed changes are shown for one Si atom. Note that
> the H-atoms are oriented to keep tetrahedral coordination of Si.
>
> I hope it will help
> Oleg
>
> >> On Jul 19, 2015, at 3:00 PM, delamora <delamora at unam.mx> wrote:
> >>
> >> Sorry, I wanted to say "symmetrize"
> >>
> >>
> >> De: wien-bounces at zeus.theochem.tuwien.ac.at <
> wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <
> delamora at unam.mx>
> >> Enviado: domingo, 19 de julio de 2015 02:56 p. m.
> >> Para: A Mailing list for WIEN2k users
> >> Asunto: Re: [Wien] Metallic Behavior of Si 100 layer
> >>
> >> If you systematize your system you will have a much simpler problem;
> >> Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I
> averaged the positions of the atoms above the plane and the equivalent atom
> below this plane.
> >> After this "sgroup" changed the structure to a simpler and more
> symmetric one.
> >>
> >> Now, here you have 4 Si layers, maybe you can grow the thickness of
> your system.
> >>
> >> Pablo
> >>
> >>
> >> De: wien-bounces at zeus.theochem.tuwien.ac.at <
> wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad <
> sajjadpu at gmail.com>
> >> Enviado: domingo, 19 de julio de 2015 06:16 a. m.
> >> Para: A Mailing list for WIEN2k users
> >> Asunto: Re: [Wien] Metallic Behavior of Si 100 layer
> >>
> >> Thank you Oleg, the structure file is attached herewith.
> >>
> >> On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel <orubel at lakeheadu.ca>
> wrote:
> >> Including the  structure file would be helpful.
> >> Oleg
> >> On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" <sajjadpu at gmail.com> wrote:
> >> Dear User
> >> After relaxation, the Si 100 layer saturated with H  is behaving like a
> metal. I am unable to find its reason or some wrong approach followed in my
> calculations. Could you please guide me?
> >>
> >> Many thanks
> >> Muhammad Sajjad
> >>
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >>
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >>
> >>
> >>
> >>
> >> --
> >> Kind Regards
> >> Muhammad Sajjad
> >> Post Doctoral Fellow
> >> KAUST, KSA.
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > <Si-surface.pdf>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150720/c2a9c261/attachment.html>