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<p>Here I send a possible structure, but it needs optimization.</p>
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<p> Pablo de la Mora<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad <sajjadpu@gmail.com><br>
<b>Enviado:</b> lunes, 20 de julio de 2015 04:22 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Metallic Behavior of Si 100 layer</font>
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<div>Dear Delamore and Oleg<br>
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Thank you very much for your kind suggestions. <br>
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@Delamore: The attached structure is in fine symmetry and I am trying this for further calculations and will update once done with the calculations.<br>
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@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.<br>
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True Regards<br>
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M. Sajjad<br>
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KAUST, KSA. <br>
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<div class="gmail_quote">On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel <span dir="ltr">
<<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex; border-left:1px #ccc solid; padding-left:1ex">
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.<br>
<br>
I hope it will help<br>
Oleg<br>
<span class=""><br>
>> On Jul 19, 2015, at 3:00 PM, delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br>
>><br>
>> Sorry, I wanted to say "symmetrize"<br>
>><br>
>><br>
</span><span class="">>> De: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">
wien-bounces@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>><br>
>> Enviado: domingo, 19 de julio de 2015 02:56 p. m.<br>
>> Para: A Mailing list for WIEN2k users<br>
>> Asunto: Re: [Wien] Metallic Behavior of Si 100 layer<br>
>><br>
>> If you systematize your system you will have a much simpler problem;<br>
>> 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.<br>
>> After this "sgroup" changed the structure to a simpler and more symmetric one.<br>
>><br>
>> Now, here you have 4 Si layers, maybe you can grow the thickness of your system.<br>
>><br>
>> Pablo<br>
>><br>
>><br>
</span><span class="">>> De: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">
wien-bounces@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de Muhammad Sajjad <<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>><br>
>> Enviado: domingo, 19 de julio de 2015 06:16 a. m.<br>
>> Para: A Mailing list for WIEN2k users<br>
>> Asunto: Re: [Wien] Metallic Behavior of Si 100 layer<br>
>><br>
>> Thank you Oleg, the structure file is attached herewith.<br>
>><br>
</span><span class="">>> On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel <<a href="mailto:orubel@lakeheadu.ca">orubel@lakeheadu.ca</a>> wrote:<br>
>> Including the structure file would be helpful.<br>
>> Oleg<br>
</span><span class="">>> On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" <<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>> wrote:<br>
>> Dear User<br>
>> 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?<br>
>><br>
>> Many thanks<br>
>> Muhammad Sajjad<br>
>><br>
>><br>
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</span><span class="">>> --<br>
>> Kind Regards<br>
>> Muhammad Sajjad<br>
>> Post Doctoral Fellow<br>
>> KAUST, KSA.<br>
</span>>> _______________________________________________<br>
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</span>> <Si-surface.pdf><br>
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<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
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