QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: tigeryzz on April 28, 2009, 16:37

Title: Questions of electrode
Post by: tigeryzz on April 28, 2009, 16:37

Hi! :)
ATK introduces the  semi-infinite electrodes in the calculation. I am puzzled that if the electrode is the real electrode materials or just a electron pool of such atoms. namely, Dose Atk perform the transport of the scattering region or a the tranport of all.
For example, if I put one  vacancy in a CNT, Is there a vacancy in a infinite CNT or just a vacancy in a finite CNT which in the scattering region.
I hope you can understand.
Thanks!

Title: Re: Questions of electrode
Post by: Anders Blom on April 28, 2009, 18:52

The electrodes are real.
The first version is correct: it's a single impurity in an infinite nanotube.

Title: Re: Questions of electrode
Post by: tigeryzz on April 29, 2009, 04:29

Thanks.
I thought it was just a pool before. Can you brifly introduce me how do you deal with the electrode in calculation, or offer some paper that describe it?
And anyway, can I use some examples or can you offer me some models to confirm it?

Title: Re: Questions of electrode
Post by: Anders Blom on April 29, 2009, 14:43

A good starting point would be the tutorial on http://quantumwise.com/publications/tutorials, the first one (Part 2), i.e. http://quantumwise.com/documents/tutorials/ATK_TutorialSession_Part1_SCF.pdf.