[QE-users] Band Gap Calculation at finite temperature in Large Band Gap Semiconductors using cp.x

[Vinay Maithani]

Dear Quantum-Espresso community,

I want to calculate the temperature dependent band gap (be it indirect) in
a large band gap semiconductor. I know that such calculations can typically
be done using electron-phonon coupling. However, my system consists of over
50 atoms, making electron-phonon coupling calculations impractical.

For my work, I am performing variable cell Car-Parrinello molecular
dynamics (CPMD) calculations. I would like to know how to conduct CPMD
calculations to obtain the time history of the band gap at a given
temperature.

As a reference, Claudio Quarti et al. have reported similar calculations
for perovskites (DOI: 10.1039/c5cp00599j, see Fig. 6).

Any guidance or suggestions you can provide would be greatly appreciated.

Best regards,
Vinay Maithani
IIT, Kharagpur
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