QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: licoral on August 22, 2009, 10:02

Title: some questions
Post by: licoral 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 !

Title: Re: some questions
Post by: Anders Blom 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.

Title: Re: some questions
Post by: licoral on August 23, 2009, 03:07

Thank you for your reply! It is very useful!