Author Topic: some questions  (Read 3995 times)

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Offline licoral

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some questions
« on: August 22, 2009, 10:02 »
I am a new user of ATK, and want to know if the software can compute the mobility and conductivity of nano-structure, such as nanotube, and how to do it? Thank you !

Offline Anders Blom

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Re: some questions
« Reply #1 on: August 22, 2009, 11:14 »
Welcome to the ATK community!

Yes, you can compute the conductivity (or rather, conductance) of a nanotube. That is, the ballistic, coherent tunneling conductance, in the Landauer sense.

Mobility is however a "higer-level" statistical concept that also involves inelastic scattering processes, non-coherent transport, mean-free paths, etc. This is not included in ATK, and typically are treated with different approaches than full-scale atomistic (first-principles or otherwise) methods.

Offline licoral

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Re: some questions
« Reply #2 on: August 23, 2009, 03:07 »
Thank you for your reply! It is very useful!