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Messages - Ravneet Kaur

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General Questions and Answers / Re: Analysing results
« on: July 26, 2013, 19:26 »
Thanks for the valuable information Sir but m still not clear why treating GNRs as bulk configuration computes bandstructure and there is no option for banstructure if the same bulk GNR is taken in device mode. Does Device mode make the system to be treated a s a molecule? No text book has these basic answers  :-\

Moreover here I have a TS : can u please explain how can I calculate its Eg?

2
General Questions and Answers / Analysing results
« on: July 25, 2013, 08:01 »
How can we find out the energy gap from i) Transmission Spectrum ii) Bandstructure
and what is the difference between Bandstructure and Molecular Energy Spectrum?

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