Dear Prof. @alex ,
I am writing to seek clarification regarding the methodology employed for charge transport calculations using AMSET in the case of 2D materials.
For example, the elastic constants obtained using the stress–strain method in VASP are represented as a 6×6 matrix (kBar), appropriate for 3D systems. However, for 2D materials where only in-plane transport is relevant, should this be reduced to a 3×3 form (N/m), or otherwise modified? Similarly, other tensors such as the deformation potential, dielectric, and piezoelectric tensors are also computed assuming 3D periodicity. I would greatly appreciate your insights on how such quantities are handled in AMSET for 2D systems.
If possible, I would also be very grateful if anyone could share an example settings.yaml file used for a 2D case.
Many thanks,