EPW Forum

Dear all,

Recently, I try to do mobility calculation of polar materials. Thanks to tutorial of GaN in home page, I have successfully reproduced the mobility of 3D polar material (GaAs, GaN) by using '' lpolar = 'true' ''. (Frohlich Electron-Phonon Vertex from First Principles, PhysRevLett.115.176401). However, lpolar parameter doesn't seem to work in polar two-dimensional materials. In polar 2D materilas, the mobility unlikely changes when I set lpolar = 'true', comparing with lpolar = 'false'.
Here, I want to comfirm two points:
1. If current version of EPW supports for mobility calculation of 2D materials?
2. if yes, does EPW supports for polar 2D materials now?

Sincerley,
Weiqing

Weiqing Zhou
Theory of Condensed Matter
Radboud University Nijmegen
Heyendaalseweg 135, 6525 AJ Nijmegen
The Netherlands

Dear Weiqing Zhou:

Officially, the answers to your two questions are "No".

Sincerely,

H. Lee

Dear H. Lee,

Many thanks for your reply.

I'm very confused since I still find some pubulished work about 2D materials by using EPW.
How can they implement calculations of 2D materials in EPW If current EPW has problems handling two-dimensional systems ?

Sincerely,

Weiqing Zhou

Dear Weiqing Zhou:

A few papers explicitly mention that they implemented such feature.

I guess that all other papers might use EPW without modifications and in these cases, there might be issues.
In some cases, there might be no issue, but now I am telling you the most general cases.
One of the ways to check whether there are issues is to compare EPW results with those from direct DFPT calculations.

Some people of the EPW team are still working on the 2D treatment.

Sincerely,

H. Lee