QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hadi9827 on October 2, 2020, 13:54

Title: IR absorption spectra
Post by: hadi9827 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

Title: Re: IR absorption spectra
Post by: hadi9827 on October 5, 2020, 09:41

Hi again,
Is there anybody to help me with this question please?
Thanks

Title: Re: IR absorption spectra
Post by: Troels-Markussen 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