[Wien] Metallic Behavior of Si 100 layer

[delamora]

Here I send a possible structure, but it needs optimization.


                Pablo de la Mora


________________________________
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: lunes, 20 de julio de 2015 04:22 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Metallic Behavior of Si 100 layer

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<mailto: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<mailto:delamora at unam.mx>> wrote:
>>
>> Sorry, I wanted to say "symmetrize"
>>
>>
>> De: wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at> <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> en nombre de delamora <delamora at unam.mx<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at> <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> en nombre de Muhammad Sajjad <sajjadpu at gmail.com<mailto: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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> <Si-surface.pdf>

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