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Offline hadi9827

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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
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Offline hadi9827

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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
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Offline Troels-Markussen

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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
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