[Wien] Metallic Behavior of Si 100 layer

Tue Jul 21 13:47:08 CEST 2015

Many thanks Delamora for sending the structure.

@ Prof. L. Marks
My intention is to study electronic band structure of Si (100), say
thickness is 0.384 nm, by varying the strain. I am adding H on the top and
bottom to saturate the bonds otherwise free electrons will make Si (100)
metallic. I guess the received structures will work fine with my problem.
Am I right?

True Regards

On Mon, Jul 20, 2015 at 5:14 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> This discussion appears to be useful, and hopefully the structures people
> are sending will help.
>
> That said, there is one deeper issue with this thread. If the intent is to
> calculate a thin hydrogen terminated silicon layer for which there is
> experimental data then the model(s) are reasonable. It is also relevant if
> the idea is to learn about surface calculations.
>
> However, if the intent is to model a hydrogen terminated Si (001) surface
> it is extremely unlikely that any of the models are relevant.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> http://www.numis.northwestern.edu
> Corrosion in 4D http://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
> On Jul 20, 2015 08:54, "delamora" <delamora at unam.mx> wrote:
>
>>  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> 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
>>> >>
>>> >>
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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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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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