Messages

1

General Questions and Answers / Re: Build silicene nanoribbons

« on: June 29, 2021, 20:33 »

thanks for the link. However in this tutorial it is written that "Since the up and down Bloch states are localized on opposite edges, there must be a difference in the total spin up and down electron density. The Mulliken populations is the easiest way to get a first view of this. Under the column “Total”,the two spin-channels are shown on separate lines, and we find that the two edge carbon atoms(numbers 0 and 1) have a surplus population of 0.25 of either spin-up or spin-down". What if one does not obtain any difference that is to say that the spin channels on the separate lines have same values?

2

General Questions and Answers / Re: Build silicene nanoribbons

« on: June 28, 2021, 16:48 »

Thanks for your help on Zigzag Silicene Nanoribbons. I wanted to know how can we set up the antiferromagnetic configuration of Zigzag Silicene Nanoribbons which would be later on used for band structure calculations

3

General Questions and Answers / Re: Build silicene nanoribbons

« on: June 16, 2021, 21:18 »

Do I passivate the edges by using custom passivator with sp2 ?

4

General Questions and Answers / Re: Build silicene nanoribbons

« on: June 16, 2021, 11:58 »

Do I need to add vacuum in one of the directions apart from transport direction (i.e. either X or Y ) to form a nanoribbon after following the above mentioned steps

5

General Questions and Answers / Re: Build silicene nanoribbons

« on: June 15, 2021, 20:46 »

Earlier you said, to get a nanoribbon out of a nanosheet I have to cut it into the particular direction. Do I need to perform a swap axes operation to get a zigzag/armchair oriented nanoribbon? If yes, please tell me which swap axes operations to perform for zigzag and armchair nanoribbons respectively.   

6

General Questions and Answers / Re: Build silicene nanoribbons

« on: June 15, 2021, 10:19 »

would the same method work for building the nanoribbons of other buckled 2D materials like stanene, plumbene etc. as well

7

General Questions and Answers / Re: Build silicene nanoribbons

« on: June 14, 2021, 23:46 »

By following this procedure would the ribbon formed be zigzag or armchair

8

General Questions and Answers / Re: Build silicene nanoribbons

« on: June 14, 2021, 09:58 »

Indeed the procedure works fine for building two atom silicene and germanene. However, it is the building of nanoribbons that gives problems. Could you please provide the detailed process of building nanoribbons from buckled (two atom) silicene/germanene.

9

General Questions and Answers / Re: Build silicene nanoribbons

« on: June 13, 2021, 10:10 »

Yes, I used DFT for optimization. Still there was no buckling. If you have made it already, can you please share the CIF of the nanoribbons of ZSiNR and ASiNR

10

General Questions and Answers / Silicene Nanoribbons

« on: June 13, 2021, 10:09 »

Yes, I used DFT for optimization. Still there was no buckling. If you have made it already, can you please share the CIF of the nanoribbons of ZSiNR and ASiNR

11

General Questions and Answers / Re: Build silicene nanoribbons

« on: June 5, 2021, 08:41 »

Although I tried Optimizing the geometry of the silicene nanoribbon by following the steps given in the tutorial, however, there was no buckling in the silicene nanoribbon. I built the silicene nanoribbon by using the plugin tool in the software and replaced the carbon atoms with Si atoms. I also chose the bond length of 2.286 for the nanoribbon. After that I clicked on the rattle tool a few times and sent the configuration for optimization. Still there is no buckling in the geometry.   

12

General Questions and Answers / Basis set

« on: May 6, 2020, 16:22 »

On choosing two different basis sets( single zeta and double zeta polarised basis sets) there is no difference in simulation results . Is it normal or not