[Wien] Metallic Behavior of Si 100 layer

[Oleg Rubel]

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 
>> 
>> 
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>> 
>> -- 
>> Kind Regards
>> Muhammad Sajjad 
>> Post Doctoral Fellow
>> KAUST, KSA.
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> <Si-surface.pdf>