works on
band gap problem 1defect calculations 1density functional theory 1narrow-gap semiconductors 1occupation constraints 1

From the 1 of 1 linked paper with an AI index.

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1 paper

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…