Author Topic: IR absorption spectra  (Read 1865 times)

0 Members and 1 Guest are viewing this topic.

Offline hadi9827

  • Heavy QuantumATK user
  • ***
  • Posts: 46
  • Country: cz
  • Reputation: 0
    • View Profile
IR absorption spectra
« on: October 2, 2020, 13:54 »
Hello,

Is it possible to somehow  get (directly or indirectly) the IR absorption spectra of a sample in QuantumATK? I am trying to obtain the IR absorption spectra of  a ZnO treated surface.

Looking forward to your responses.
Thank you
Hadi

Offline hadi9827

  • Heavy QuantumATK user
  • ***
  • Posts: 46
  • Country: cz
  • Reputation: 0
    • View Profile
Re: IR absorption spectra
« Reply #1 on: October 5, 2020, 09:41 »
Hi again,
Is there anybody to help me with this question please?
Thanks

Offline Troels-Markussen

  • QuantumATK Staff
  • Heavy QuantumATK user
  • *****
  • Posts: 41
  • Country: dk
  • Reputation: 3
  • QuantumATK staff
    • View Profile
Re: IR absorption spectra
« Reply #2 on: October 6, 2020, 10:32 »
Hi,

Yes, the IR spectrum can be calculated using the DielectricTensor object, https://docs.quantumatk.com/manual/Types/DielectricTensor/DielectricTensor.html#infrared-spectrum. The IR spectrum is available in the DielectricTensor analyzer.

You may also find it useful to watch the webinar on simulation of optical properties with QuantumATK:  https://docs.quantumatk.com/webinars/webinars.html#simulation-of-optical-properties-with-quantumatk

Regards,
Troels