Phonon transport in graphene-HBN interface

[Hesam]

Hello,
I'm trying to simulate phonon transport in graphene and HBN (boron nitride) interface. They both have same crystal structure. I can calculate phonon dispersion of Graphene and boron nitride separately but when I try to simulate the interface, the classical calculator says that it doesn't have the parameters for boron or c. How can I solve this problem?
Thanks

[kstokbro]

If you can find a publication with a classical potential for these elements we can try to implement it, currently we do not have one.

In this case you can use DFT or SlaterKoster. These calculations can be time consuming, thus you might want to control the repeats keyword of Dynamical Matrix. Note the k-point sampling you specify for the calculator will be used for the repeated cell, you might want to decrease the k-point sampling.

Check out our phonon tutorial, http://www.quantumwise.com/documents/tutorials/latest/Phonon/index.html/

[Anders Blom]

We could try http://partfunc.googlecode.com/svn/trunk/examples/TersoffFitting/JJAP-39-L48.pdf

[Hesam]

Many thanks for the reply, I was wondering why I can simulate HBN itself but not graphen-HBN. Is the Boron-Carbon connection a problem?

Should I wait for new version of ATK? Is there a way to get it sooner?

[Anders Blom]

One thing at the time here!

First of all, B-C-N combination is already supported in 13.8, however not if you also include H, but that shouldn't be necessary anyway. See attached script - the BNC parameters are taken from the paper I referred to above, in fact.

For MoS2, I am not aware of the existence of any classical potential, but if someone knows one (fitting the types we have support for), we'll be happy to include it.

[Hesam]

Many thanks for the file.