Hello,
I cannot figure out what's the correct way of setting up the scattering
region in the case of electrodes made by different materials. After I do
the calculation for the left and right electrodes, I build the system
with left+scat+right regions. The problem is that in defining the cell
size along z I have to introduce some vacuum between the replica,
otherwise the electrodes will interact and change the results. But then
I have to passivate the electrodes due to the dangling bonds! What's the
proper way to treat different electrodes at the z boundary of the cell?
- [SIESTA-L] different electrodes and cell boundaries in tran... Roberto Guerra
-
