Dear all,
Could you please explain the temperature effects on the electronic properties ( band gap, effective mass and optical properties) in Vasp PBE calculations? I calculated those properties for solar absorbers, are they change with temperature? How could I explain this temperature effect? anybody knows please explain.
Can somebody please explain the way for getting the temperature effect by considering code (VASP)?
Merve Özcan
i mean that you cannot the add temperature or change temperature in DFT calculations.
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Witold Piskorz
You can make a phonon dispersion analysis using, e.g., phonopy. You can start from the vibrational analysis at Gamma point.
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