QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on February 25, 2017, 16:47

Title: mobility calculations q point
Post by: ams_nanolab on February 25, 2017, 16:47

In the manual

http://docs.quantumwise.com/tutorials/mobility/mobility.html

The q point for graphene is defined at (0.1, 0, 0) and e-ph coupling is found by step-wise simulating the bandstructure, phonon bandstructure and so, but if I want to do that all together with a single input file. Is it possible without prior knowledge of bandstructure or phonon BS.

Also how to know the q-point ? and which q-point couples with which k-point ?

Title: Re: mobility calculations q point
Post by: Daniele Stradi on February 27, 2017, 09:27

In principle, if you don't know the band structure a priory, the only reasonable approach is a full integration on the entire Brillouin zones, both in k-space and in q-space.