Author Topic: Calculate conduction bands of different layers in atk  (Read 3409 times)

0 Members and 1 Guest are viewing this topic.

Offline AD

  • Regular QuantumATK user
  • **
  • Posts: 11
  • Country: be
  • Reputation: 0
    • View Profile
Hi,

I have a multilayered system with vacuum on top. I calculated dos for the system, and I can see, depending on the fermi energy, where my conduction
and valence bands lie. Can someone tell me how I can calculate the CBM and VBM for different layers in a layered structure?
Can I extract it from the graph just by selecting the individual layers in atk?

Thanks

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5565
  • Country: dk
  • Reputation: 93
    • View Profile
    • QuantumATK at Synopsys
Re: Calculate conduction bands of different layers in atk
« Reply #1 on: August 17, 2017, 02:00 »
You can project the band structure on a subset of atoms when you set up the band structure calculation.

Offline AD

  • Regular QuantumATK user
  • **
  • Posts: 11
  • Country: be
  • Reputation: 0
    • View Profile
Re: Calculate conduction bands of different layers in atk
« Reply #2 on: August 17, 2017, 11:12 »
Ok, thanks for the suggestion. Is it not possible to extract it just from the dos of the individual layer?
I just want to know the homo and lumo for the individual layers.
 

You can project the band structure on a subset of atoms when you set up the band structure calculation.

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5565
  • Country: dk
  • Reputation: 93
    • View Profile
    • QuantumATK at Synopsys
Re: Calculate conduction bands of different layers in atk
« Reply #3 on: August 17, 2017, 17:15 »
Sure