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QuantumATK => General Questions and Answers => Topic started by: physics on July 30, 2024, 18:08

Title: Setting parallel and antiparallel configuration in two probe device
Post by: physics on July 30, 2024, 18:08

Hello everyone,

What would be the spin of central region for setting parallel and antiparallel configuration for a two probe device geometry having a spin polarized central region? In case of Fe-MgO-Fe, the MgO spin was zero, but if the central region is spin polarized (lets say Fe or any 2d material) then what would be the spin on atoms for parallel and antiparallel case?

Title: Re: Setting parallel and antiparallel configuration in two probe device
Post by: Anders Blom on August 1, 2024, 23:45

I would make a gradual transition along z. You are anyway just setting the initial guess, the actual polarization will be determined self-consistently. In principle you could even have half the atoms in either direction up to the middle, but then it may converge worse, compared to a smooth transition.