« previous next »
Pages: [1]   Go Down

Author Topic: Band Gap Extractor  (Read 2847 times)

0 Members and 1 Guest are viewing this topic.

Offline Abdullah Fatih

  • Regular QuantumATK user
  • **
  • Posts: 7
  • Country: tr
  • Reputation: 0
    • View Profile
Band Gap Extractor
« on: May 25, 2017, 20:48 »
Hi,

I am using ATK 2016.4 version for nanotube works. Is there any scripts for band gap works?

I want to calculate band gap directly.

Thanks,
« Last Edit: May 25, 2017, 20:50 by Abdullah Fatih »
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: Band Gap Extractor
« Reply #1 on: May 26, 2017, 14:09 »
You would need to first calculate the band structure along the nanotube axis, and then either measure the band gap in the Band Structure Analyzer in the VNL, or use the script given at http://docs.quantumwise.com/manuals/Types/Bandstructure/Bandstructure.html.
Logged
Pages: [1]   Go Up
« previous next »