phonon-assisted Auger, how would one go about..?

[chrisewolf]

Dear all!

This is a very broad question and not directly related with EPW so I apologize for taking space (and possibly your time..) here!

In the EPW paper (https://arxiv.org/pdf/1005.4418.pdf) I read the following:

Code: Select all

In some cases
it may be convenient to use electron-phonon matrix elements outside of EPW, for instance in the study of phonon
sidebands in excitonic spectra [64], or in the phonon-assisted Auger recombination [65].

I am working on some soft materials and I think PAAR is a critical process so I wanted to look further into how to use "EPW+[65]" but I was unable to find related works. So, in brief, I was wondering if someone here could point me into the right direction on how to calculate PAAR coefficients starting from QE+PH+EPW?

Any comment is greatly appreciated and I thank everyone in advance for your assistance and time!

Best,
Chris

[giustino]

Dear Chris,

The key reference for calculating phonon-assisted Auger from first principles is the following paper
by Kioupakis et al:

First-principles calculations of indirect Auger recombination in nitride semiconductors

https://doi.org/10.1103/PhysRevB.92.035207

Pls take a look at Eqs. (9)-(18) of this paper.

This calculation is doable in principle but is not currently implemented in EPW.
One point to keep in mind is that the electronic phases in the matrix elements
of the Coulomb interaction and the electron-phonon matrix elements have to
be sync (after interpolation), so one should be careful.

We have been thinking of calculating indirect Auger using the simpler special-configuration
method that we describe here:

https://doi.org/10.1103/PhysRevB.94.075125

but we have not had the time to do this yet.

Best wishes,
FG