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-ma...@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" <delam...@unam.mx> wrote: > >> Here I send a possible structure, but it needs optimization. >> >> >> Pablo de la Mora >> >> >> ------------------------------ >> *De:* wien-boun...@zeus.theochem.tuwien.ac.at < >> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad < >> sajja...@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 <oru...@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 <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 >>> >> >> >> >> -- >> 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 > > -- 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