HI,
I WANT TO CALCULATE THE BAND GAP OF SILICON NANOWIRE BUT I DONT KNOW HOW TO GIVE THE DIMENSION OF NANOWIRE, AND WHERE I CAN GIVE THE DIRECTION OF NANOWIRE. I WOULD REALLY APPRECIATE IF SOMEONE COULD HELP ME,
WITH REGARDS,
SANA HUSAIN
DIMENSION OF NANOWIRE
Moderator: bguster
Re: DIMENSION OF NANOWIRE
Hello,
I would strongly suggest you to read and do the online tutorials of ABINIT first.
Then, you'll see that physical systems in DFT are describes by their coordinates. So you'll have to create for each atoms of your nanowire the three floats describing its position is space. Depending on how you choose these coordinates, your nanowire will be a [111] or a [001].
In practice, people don't enter all coordinates by hand, but just for a slice of nanowire then, they use whatever software / script to extend the nanowire to the desired dimension. I may suggest you to use something like V_Sim that can be used to duplicate a cell in a given direction.
Besides, please don't keep your caps locked when writing to the forum, it's a bit tiresome to read.
I would strongly suggest you to read and do the online tutorials of ABINIT first.
Then, you'll see that physical systems in DFT are describes by their coordinates. So you'll have to create for each atoms of your nanowire the three floats describing its position is space. Depending on how you choose these coordinates, your nanowire will be a [111] or a [001].
In practice, people don't enter all coordinates by hand, but just for a slice of nanowire then, they use whatever software / script to extend the nanowire to the desired dimension. I may suggest you to use something like V_Sim that can be used to duplicate a cell in a given direction.
Besides, please don't keep your caps locked when writing to the forum, it's a bit tiresome to read.
Re: DIMENSION OF NANOWIRE
thanks,
but could you please tell me about V_Sim .and please tell me which tutorial would be helpful for me.
with regards,
sana
but could you please tell me about V_Sim .and please tell me which tutorial would be helpful for me.
with regards,
sana
-
david.waroquiers
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: DIMENSION OF NANOWIRE
Hello
You should at least do the 4 basic tutorials. For the bandgap, you should go beyond DFT and do a GW calculation so you should do these tutorials as well. If you have any problems with the geometry for your system, you should find the solutions in the 4 basic tutorials and in the input variables pages.
For V_sim, you can look at the website : http://inac.cea.fr/L_Sim/V_Sim/
David
You should at least do the 4 basic tutorials. For the bandgap, you should go beyond DFT and do a GW calculation so you should do these tutorials as well. If you have any problems with the geometry for your system, you should find the solutions in the 4 basic tutorials and in the input variables pages.
For V_sim, you can look at the website : http://inac.cea.fr/L_Sim/V_Sim/
David