Topics

1

Scripts, Tutorials and Applications / Calculating Bandstructure of C60 by Atk 11 (recent ver.)

« on: May 3, 2011, 18:24 »

Hi,
there goes a problem in structuring  fullerene in FCC crystal structure. Steps that I have taken:

1. took fullerene from "database" option
2. then I have made it FCC crystal structure by "Build" option
3. Used ATK-Extended Huckel method for calculating Bandstructure (attached with this post).
4. But it is neither looks like the ref (http://prl.aps.org/abstract/PRL/v67/i15/p2045_1) or reliable.

please help me simulate the band structure  of C60 just like Fig 1. of http://prl.aps.org/abstract/PRL/v67/i15/p2045_1

2

General Questions and Answers / About Si Nanowire

« on: July 5, 2010, 07:40 »

Dear sirs,
to make a Si nanowire, one can start with silicon from database then he can take it to bulk builder to make a bulk si. then we can take it to nanowire of custom builder. If he chooses the bandstructure from nanoscript writer, vnl will show the bandstructure of silicon nanowire.

But if he chooes only si from database to make nanowire in the custom builder without making it bulk, does the bandstructure show the correct result?

it can be also applied in GaAs or InP nanowire.
please let me know which one is correct one. And another thing, why only bulk silicon does not show the correct bandgap? it shows 2.3eV where i have change all parameter but it does not show correct result. Again it does not show band splitting in the valence band. I think i lag some theoretical aspects or the software has some technical trick? please let me know about it.

thanks.

3

Scripts, Tutorials and Applications / Wrapping gate for ballastic current in InAs nanowire

« on: July 2, 2010, 21:50 »

Dear sirs,
it is possible to make a InAs nanowire and its source and drain but how about its wrapping gate or gate all around? i dont have any idea of its making idea. please help to make a wrapping gate by Al metal.

4

Installation and License Questions / About GPAW

« on: July 1, 2010, 16:33 »

Dear sirs,
Can GPAW simulator be used in Windows XP system?

5

General Questions and Answers / Where is C80 and C60 in ATK 2008.02?

« on: April 23, 2010, 04:42 »

Dear frnd,
i am searching for C80 and C60 in vnl 2008 but could not find out pls help me.

6

Scripts, Tutorials and Applications / Drift Velocity of Electron Vs Electric Field

« on: April 9, 2010, 14:38 »

Hi Frnds,
i am new in ATK soft. In my workings, i need to find out Drift Velocity of Electron Vs Electric Field in silicon nanowire or other bulk materials. Is there any suggestion or any example which i did not yet have seen? please let me know.