Author Topic: Can ATK deal with the spin-dependent interface coupling?  (Read 3471 times)

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Offline zhaopeng77

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Dear Prof.,
      I'm investigating the spin transport properties of a molecule junction, in which a molecule with a central Fe atom is connected to two ferromagnetic zigzag carbon nanoribbon electrodes. Now, the reviewer asks a question: "The coupling of molecule with ferromagnetic electrodes depends on spin, is this dependence taken into account in the ATK code?" Can ATK deal with the spin-dependent interface coupling? Then, how should I reply the reviewer? Looing forward to your help! Thank you!
« Last Edit: January 1, 2014, 09:03 by zhaopeng77 »

Offline Anders Blom

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Re: Can ATK deal with the spin-dependent interface coupling?
« Reply #1 on: January 1, 2014, 18:57 »
Such coupling is fully included.

Offline zhaopeng77

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Re: Can ATK deal with the spin-dependent interface coupling?
« Reply #2 on: January 1, 2014, 23:27 »
Dear Prof. Anders Blom,

  Thanks for your timely reply. The following below is my understanding:
  The spin dependence has been taken into account. According to the DFT+NEGF method in the ATK code, all the couplings of molecule with ferromagnetic electrodes are fully included in the self-energy, which can determined during the self-consistent calculations.
   Am I right? Thank you again!

Offline Anders Blom

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Re: Can ATK deal with the spin-dependent interface coupling?
« Reply #3 on: January 2, 2014, 09:10 »
Sounds very reasonable.

Offline hellboy

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Re: Can ATK deal with the spin-dependent interface coupling?
« Reply #4 on: August 3, 2018, 11:34 »
Please provide reference material on how this spin-dependent interface coupling is included in the self energy calculation.

Offline Anders Blom

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Re: Can ATK deal with the spin-dependent interface coupling?
« Reply #5 on: October 3, 2018, 01:02 »
It's just a native part of the calculation. All matrices we compute, including the self-energy ones, are spin-dependent, so any difference in electronic structure for spin up/down that would result in spin-dependent coupling matrix elements is automatically captured.