No band gap, no problem: Defects in InAs using a band-avoiding occupation-constrained density functional theory

Density functional theory (DFT) underestimates the experimental band gap---the infamous band gap problem.

Density functional theory (DFT) underestimates the experimental band gap---the infamous band gap problem. As the band gap defines the energy scale of defect levels, this complicates computation of charge transition energies for atomic defects. In the extreme case of narrow-gap…