QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: SandraRG on March 17, 2017, 18:29

Title: charged molecule between electrodes
Post by: SandraRG on March 17, 2017, 18:29

I am trying to perform the initial self-consistent and transmission spectrum calculations of a molecular junction, where the molecule has an unpaired electron, and I use gold like electrodes.
I  have checked the tutorials and manuals, but I only found this kind of calculation when the electrodes present parallel and anti-parallel spin polarization.
If I choose an initial spin of 0.5 for the central or scattering region in the electron Density calculation, Must I define the same initial spin for both electrodes? or only in the central region??
Is advisable to do the same calculations for both spin up and down??
Thanks in advance.

Title: Re: charged molecule between electrodes
Post by: zh on March 18, 2017, 06:36

The center region or scatter region contains the conductor (i.e., the molecule in your case) and the buffer layers. The latter ones have the same components with those of electrodes. The spin setup for buffer layers should be same as those in the electrodes. The spin setup of molecule could be different to the spin setup of electrodes.