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 <delam...@unam.mx> wrote: >> >> Sorry, I wanted to say "symmetrize" >> >> >> De: wien-boun...@zeus.theochem.tuwien.ac.at >> <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora >> <delam...@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-boun...@zeus.theochem.tuwien.ac.at >> <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad >> <sajja...@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 <oru...@lakeheadu.ca> wrote: >> Including the structure file would be helpful. >> Oleg >> On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" <sajja...@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 >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> >> >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <Si-surface.pdf> _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
