spin transport study in two probe geometry

[sweta]

Hello everyone,

In two probe geometry, I have used a molecule sandwiched between  Ni electrodes for the calculation of transport properties. Now I want to analyze the spin effect on DOS.
How is it possible? What parameter I have to change for molecule, anchoring groups and electrodes?

[Petr Khomyakov]

You have to first do spin-polarized self-consistent calculation for your device configuration, and then compute DOS; you will then get DOS contributions for electrons with spin up and down.

[sweta]

Thank you!
Is there any manual or other thing related to that?

[Ulrik G. Vej-Hansen]

This tutorial deals with DOS in devices when using spin-polarization, among other things: https://docs.quantumwise.com/tutorials/nisi2-si/nisi2-si.html