EPW Forum

Dear All,

I'm a new QE user and I'm trying to use EPW to get the electrical conductivity of SiC with a layer of SiO2 as a model. Later add impurity at the interface and perform the same analysis. As my understanding of the concept of EPW is limited, I would appreciate it if you could help me with the correct approach to perform the calculation.

Best,
Amir

Dear Amir,

Welcome to the EPW forum !

What you want to do seems difficult and computationally expansive.

However you could do an approximation and just simulate SiC and constrain the lattice parameter to be the same as SiO2.
This might be a too strong approximation tough.

As a rule of thumbs, if you are able to compute an accurate phonon bandstructure for your system, then an EPW calculation should be on the same order of magnitude of computational cost.

Therefore I would in any case start by studying the electronic and vibrational (phonon) properties of your system before looking at the conductivity.

Best wishes,
Samuel