7 votes

Fermi energy lower than valence band maximum?

No, this isn't possible for an undoped semiconductor. The reason it's happening is because the Fermi level is not well defined for your semiconductor at finite temperature, and you're trying to read ...
Phil Hasnip's user avatar
  • 6,647
4 votes

Cohesive Energy of a metal oxide

Calculate the total energy of the unit cell. Take each unique atom from your unit cell and calculate its energy in isolation. Take the full unit cell energy and subtract off the energy of each lone ...
Hayden S's user avatar
  • 890
3 votes

What does it mean if the Fermi level crosses into the valence band? How about into the conduction band?

The 0-energy outputted by QE does not necessarily correspond with the Fermi energy. Depending on what keywords you use in your input, you can get the actual Fermi-energy outputted - you should try ...
Amir K's user avatar
  • 608

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