Arthur H. Edwards

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

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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…