QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: namasteyakash on August 21, 2018, 12:00

Title: INTERLAYER DISTANCE
Post by: namasteyakash on August 21, 2018, 12:00

How to set inter-layer distance of a heterostructure?

Title: Re: INTERLAYER DISTANCE
Post by: Ulrik G. Vej-Hansen on August 22, 2018, 12:41

You can adapt the approach used here: https://docs.quantumwise.com/tutorials/crystal_builder/crystal_builder.html

Title: Re: INTERLAYER DISTANCE
Post by: namasteyakash on August 23, 2018, 07:24

Thank you Sir for your reply.
 But sir I was searching how to set distance between two different molecules i.e. I am trying to build a heterostructure.
 Please help me in this.

Title: Re: INTERLAYER DISTANCE
Post by: Ulrik G. Vej-Hansen on August 23, 2018, 09:23

This one might be of interest to you: https://docs.quantumwise.com/tutorials/rotated_graphene_layers/rotated_graphene_layers.html

It deals with two layers of graphene which are rotated with respect to each other, so they are effectively different materials. After you have set it up, you will then need to optimize the structure using your preferred computational model, as described here: https://docs.quantumwise.com/tutorials/dispersion_corrections_and_bsse/dispersion_corrections_and_bsse.html