QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Gagandeep on June 20, 2016, 20:35

Title: how to write q sampling points in phonon density of states in graphene.
Post by: Gagandeep on June 20, 2016, 20:35

Hi
can anybody guide me how to plot Phonon density of states in graphene as well as phonon band structure

Title: Re: how to write q sampling points in phonon density of states in graphene.
Post by: Dipankar Saha on June 20, 2016, 20:43

You can follow a similar methodology as described in_

http://quantumwise.com/publications/tutorials/item/836-silicon-phonon-bandstructure

However, for a 2D materail like Graphene ....the  q-point sampling and the BZ route will be different.../ Besides, provide enough vacuum along the direction of thickness ....

Regards_
Dipankar

Title: Re: how to write q sampling points in phonon density of states in graphene.
Post by: zh on June 21, 2016, 02:45

The q sampling points  in phonon density of states in graphene  are quite similar to the k points in electron density of states in graphene. Please refer to the electron DOS and band structures calculations of graphene.