QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: zhaopeng77 on January 1, 2014, 07:26

Title: Can ATK deal with the spin-dependent interface coupling?
Post by: zhaopeng77 on January 1, 2014, 07:26

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!

Title: Re: Can ATK deal with the spin-dependent interface coupling?
Post by: Anders Blom on January 1, 2014, 18:57

Such coupling is fully included.

Title: Re: Can ATK deal with the spin-dependent interface coupling?
Post by: zhaopeng77 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!

Title: Re: Can ATK deal with the spin-dependent interface coupling?
Post by: Anders Blom on January 2, 2014, 09:10

Sounds very reasonable.

Title: Re: Can ATK deal with the spin-dependent interface coupling?
Post by: hellboy on August 3, 2018, 11:34

Please provide reference material on how this spin-dependent interface coupling is included in the self energy calculation.

Title: Re: Can ATK deal with the spin-dependent interface coupling?
Post by: Anders Blom 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.