Dear All,
I am currently performing a spin transport calculation using QuantumATK, where the left electrode is Nickel (Ni) and the right electrode is Gold (Au). An organic molecule is placed in the central region between the electrodes.
In the setup, I initialized the Ni atoms with both spin-up and spin-down configurations in separate calculations, while keeping all other atoms non-magnetic (zero initial spin). However, in both cases, the transmission spectrum turned out to be almost identical.
(Ni electrode=2.5V Au=0V)
Upon inspecting the Mulliken spin population, I observed that even when I initialized Ni with spin-down, the calculation converged to a spin-up state. It appears that the system spontaneously flips the spin during relaxation.
I’ve attached the relevant input (py)and output figures as well as a PDF for your reference.
I would greatly appreciate any guidance on how to enforce a stable spin-down state on the Ni electrode, as I’m trying to study how the transmission spectrum changes when the Ni tip is spin-up versus spin-down.
Looking forward to your suggestions.
Thanks
Gayani
