Messages

1

Scripts, Tutorials and Applications / If hybrid-B3LYP is avialable in ATK if one has the license of FHI-aims

« on: October 5, 2017, 02:40 »

Dear Sir,
           I have a question: If  the hybrid-B3LYP is avialable in ATK if one has  the license of FHI-aims?

2

Scripts, Tutorials and Applications / Re: For DFT+U in ATK, is the U is the Ueff, i.e., Ueff = U-J?

« on: September 23, 2017, 00:39 »

Thank you for the reply.

Best Wishes,

3

Scripts, Tutorials and Applications / For DFT+U in ATK, is the U is the Ueff, i.e., Ueff = U-J?

« on: September 22, 2017, 05:31 »

Dear Sir,
 
       For DFT+U in ATK, is the U is the Ueff, i.e., Ueff =  U-J? Long for your reply.

4

General Questions and Answers / How does the ATK software apply a bias voltage on the homogeneous devices

« on: May 17, 2015, 07:14 »

Dear Sir,
 
     In many graphene nanoribbon devices, the left electrode, right electrode and the center of the device appear to be homogeneous. In light of this, a bias voltage is unlikely to be applied to the central region. However, the ATK software seems managed to do so. Could you comment on this and explain it in details. In particularly, how does the ATK software apply a bias voltage on the devices and where does the primary potential drop locate?
    Long for your reply. And thanks in advance.

Best Wishes,

5

General Questions and Answers / Re: Can ATK deal with the spin-dependent interface coupling?

« 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!

6

General Questions and Answers / Can ATK deal with the spin-dependent interface coupling?

« 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!