Messages

1

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

« on: August 24, 2011, 12:19 »

Hi zh，

Thank you for your illustration. What i mean by "dangling bonds" here are not really dangling bonds since the electrodes are periodic in c-direction. But at the interface of two neighbouring unit cells, there might be some bonds accross the interface, and if we focus only on one unit cell, these bonds accrossing a unitcell interface are the "dangling bonds" I referred here.

Will these bonds make troubles in the calculation? If we need to passivate these bonds with H, do we have to do this manually when we set up the configuration or we just leave it and ATK will do it during the calculation?

Thank you!
Susan

2

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

3

General Questions and Answers / Re: internel auxiliary supercell

« on: July 11, 2011, 11:47 »

Thanks zh for your rapid help and detail explainations.

I am very new to these concepts, still a bit confusing. The size of the auxiliary supercell (i.e. how many atoms inside one such supercell) is related to basis-set (for example, cut-off radius), is it?

Thank you!
Susan

4

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