band gap problem 1defect calculations 1density functional theory 1narrow-gap semiconductors 1occupation constraints 1
From the 1 of 2 linked papers with an AI index.
2 papers
cond-mat.mtrl-sci2026
No band gap, no problem: Defects in InAs using a band-avoiding occupation-constrained density functional theory
Peter A. Schultz, Arthur H. Edwards, Evan M. Anderson +2
The paper introduces a band-avoiding occupation-constrained DFT method that avoids spurious band-edge occupations, allowing accurate defect level calculations in narrow-gap semicon…
cond-mat.mtrl-sci2026
First principles band structure of interacting phosphorus and boron/aluminum -doped layers in silicon
Quinn T. Campbell, Andrew D. Baczewski, Shashank Misra +1
Silicon can be heavily doped with phosphorus in a single atomic layer (a layer), significantly altering the electronic structure of the conduction bands within the material. R…