Topics

1

General Questions and Answers / Dangling bonds at electrode unit cell edges of 2-probe system

« on: August 24, 2011, 07:40 »

When we build a 2-probe system, we will have a finite scattering region and 2 semi-infinite electrodes. We can’t specify all the atoms of the electrodes, instead we usually only give the unit cells of the electrodes. At the outer edges of these electrode unit cells, there will be some dangling bonds.

Will these dangling bonds make troubles or affect the convergence/results? Can anyone tell me how ATK deals with these dangling bonds? Is there any recommended literatures which talks about this?

Thank you in advance!

Susan

2

General Questions and Answers / internel auxiliary supercell

« on: July 11, 2011, 05:33 »

Hi friends,

I am interested to know that is an internal auxiliary supercell used in ATK calculation? If yes, where can we get information about the internal auxiliary supercell? I searched the .log file but couldn't find information. Could any friend here please help me?

Because this is related to the computation time, and I would like to get a idea of how the internal auxiliary supercell would change if I change the basis-set settings.

Thanks in advance!

Susan