Dear all!
I know there is a subforum for e-ph interaction but I cannot post there (I guess it is currently locked).
As will become immediately obvious I am an experimentalist, and my knowledge on computational physics is somewhat limited to my graduate study years.. But I recently stumbled upon this http://www.yambo-code.org/tutorials/lec ... n_elph.pdf and I wanted to ask a more general question.
When I perform absorption studies on CsPbBr3 for low to RT I find that the exciton binding energy is drastically decreasing. This is sometimes referred to as "polaronic decrease in binding energy". I am now wondering, if, assuming I have the necessary structural input, GS DFT (pwscf), ... above outlined yambo_ph would allow to calculate absorption spectra (dielectric function) including polarons at different "temperature"?
Sorry again for posting this here and I am looking forward to any reply!
Yours,
Chris
polaronic effects and absorption spectra
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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- Daniele Varsano
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Re: polaronic effects and absorption spectra
Dear Christoph,
in order to study temperature effects on the absorption spectra, a way to do that is to include el-ph coupling in the Bethe Salpeter equation, see e.g.
http://www.yambo-code.org/papers/PhysRe ... 106405.pdf
This work has been carried out using the Yambo code, but even if I'm not 100% sure, this part it is not in the GPL release of the code.
Andrea Marini, author of the paper above, surely can tell you more about the status and condition to use that part of the code.
Best,
Daniele
in order to study temperature effects on the absorption spectra, a way to do that is to include el-ph coupling in the Bethe Salpeter equation, see e.g.
http://www.yambo-code.org/papers/PhysRe ... 106405.pdf
This work has been carried out using the Yambo code, but even if I'm not 100% sure, this part it is not in the GPL release of the code.
Andrea Marini, author of the paper above, surely can tell you more about the status and condition to use that part of the code.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
- andrea marini
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Re: polaronic effects and absorption spectra
Dear Chris,
the calculation of the finite temperature optical spectrum is currently implemented and working.
However the procedure is somehow complicated.
If you are interested in a collaboration please write me privately.
Best
Andrea
the calculation of the finite temperature optical spectrum is currently implemented and working.
However the procedure is somehow complicated.
If you are interested in a collaboration please write me privately.
Best
Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
Istituto di Struttura della Materia, CNR, (Italy)
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Re: polaronic effects and absorption spectra
Sorry,
Problem solved.
Bests
Martin
Problem solved.
Bests
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany