The traped state of palaron in the band gap
Posted: Wed Nov 06, 2024 8:51 am
Hi All,
In the polaron calculation using EPW, it will produce the polaron eigenvalues. For the hole polaron calculations, this value was measured from the valence band top. I want to know the position of this value in the band gap. But there are calculated band gap and experimental band gap,which one shoud be used. In my optinion, I think the experimental band gap should be used. As in the solving of polaron equation, the self-interaction correction (SIC) is removed, this eigenvalue is reliable to the experiment. However, the calcualted band gap using PBE functional are much smaller. Do I understand this right? any explaining? Thank you.
Best wishes!
Taifeng Liu
In the polaron calculation using EPW, it will produce the polaron eigenvalues. For the hole polaron calculations, this value was measured from the valence band top. I want to know the position of this value in the band gap. But there are calculated band gap and experimental band gap,which one shoud be used. In my optinion, I think the experimental band gap should be used. As in the solving of polaron equation, the self-interaction correction (SIC) is removed, this eigenvalue is reliable to the experiment. However, the calcualted band gap using PBE functional are much smaller. Do I understand this right? any explaining? Thank you.
Best wishes!
Taifeng Liu