[Wien] Metallic Behavior of Si 100 layer

[delamora]

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<mailto: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<mailto: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


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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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