I was wondering what approach to follow to calculate or modify the elastic tensor and deformation potential matrix of a 2D system (a monolayer or a bilayer) in order to use them as an input for Amset. Since full relaxation (lattice + atomic) of a 2D system is impractical, we can expect to have absurd numbers for the out of plane components in the elastic tensor and deformation potential matrix. Your suggestions in this regard will be extremely helpful.
Hi @Saumen. AMSET has not been designed to support 2D systems. Unfortunately the scattering matrix elements have a different form, so I would not rely on the output of amset for these systems.
Hopefully in the future I will find the chance to add this feature.