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Author Topic: Band Gap Extractor  (Read 2643 times)

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Offline Abdullah Fatih

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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 »
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Offline Petr Khomyakov

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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.
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