Re: [Wien] Metallic Behavior of Si 100 layer
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
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
Re: [Wien] Metallic Behavior of Si 100 layer
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
Re: [Wien] Metallic Behavior of Si 100 layer
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.camailto: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.mxmailto:delam...@unam.mx wrote: Sorry, I wanted to say symmetrize De: wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mxmailto: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.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.commailto: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.camailto:oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.commailto: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.atmailto: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.atmailto: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.atmailto: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.atmailto: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. SiH100.struct Description: SiH100.struct ___ 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
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. SiH100.struct Description: Binary data ___ 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
Re: [Wien] Metallic Behavior of Si 100 layer
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
Re: [Wien] Metallic Behavior of Si 100 layer
One additional thing; the surface Si layer is closer to the second Si layer, 2.30A, compared to the distance between the two internal Si layers, 2.38A. This may be the reason for the surface conductivity. This may be caused by the lack of the second H atom that would shorten the Si-Si bond at the surface... De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Oleg Rubel oru...@lakeheadu.ca Enviado: domingo, 19 de julio de 2015 04:08 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer 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 ___ 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
Re: [Wien] Metallic Behavior of Si 100 layer
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
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.camailto:oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.commailto: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.atmailto: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.atmailto: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. SiH100.struct Description: SiH100.struct ___ 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
Re: [Wien] Metallic Behavior of Si 100 layer
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.camailto:oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.commailto: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.atmailto: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.atmailto: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
[Wien] Metallic Behavior of Si 100 layer
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
