QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on October 31, 2015, 17:18

Title: e-ph scattering in transport
Post by: ams_nanolab on October 31, 2015, 17:18

Is it possible to implement e-phonon scattering in ATK transmission calculations.
Also in order to reduce phonon computation requirements, can I use a Slater-Koster approach for the phonon part only?  :o

Title: Re: e-ph scattering in transport
Post by: Anders Blom on November 1, 2015, 21:52

http://quantumwise.com/publications/tutorials/item/837-inelastic-transmission

You can use Slater-Koster TB for the phonons but usually there is no repulsive pair potential for those methods (there are exceptions). But you can use a classical potential, which is ever faster.

Title: Re: e-ph scattering in transport
Post by: ams_nanolab on November 3, 2015, 07:55

Does Phosphorous DFTB,CP2K basis include pair potentials?

Title: Re: e-ph scattering in transport
Post by: Anders Blom on November 3, 2015, 09:39

Yes, I believe so, but you really need to test this parameter set before using it for serious calculations. Most of the CP2K DFTB parameters are of highly questionable quality...

Title: Re: e-ph scattering in transport
Post by: ams_nanolab on November 3, 2015, 10:17

By "test" the parameter, do you mean matching with DFT electronic bandstructures or phonon bandstructures?

Title: Re: e-ph scattering in transport
Post by: Anders Blom on November 3, 2015, 10:25

Correct

Title: Re: e-ph scattering in transport
Post by: ams_nanolab on November 5, 2015, 06:44

Thanks