[Re:01] Fermi Energy in insulator/semiconductor

Posted on : October 22, 2021 (Fri) 17:54:17

by Hitoshi GOMI

Hello Yohanes Pramudya,

That is normal behavior.
I'm not a developer, so this may not be correct, but here's what I understand.

The Fermi energy is calculated by integrating the states from the bottom of the ewidth.
Since there are no states within the band gap, I think it is difficult to set the center of the band gap as the Fermi energy via the numerical integration.

Perhaps if you decrease the edelt and increase the bzqlty, you will see an improvement.
However, I do not know if the result will be satisfactory to you.

If you want to plot a DOS relative to the VBM or the Fermi energy, read the VBM and/or CBM from the calculation of the Bloch spectral function and shift the energy accordingly.

Hitoshi GOMI