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High-quality data enabling universality of band-gap descriptor and discovery ...
Extensive machine-learning assisted research has been dedicated to predicting band gaps for perovskites, driven by their immense potential in photovoltaics. Yet, the... -
Band alignment at β-Ga2O3/III-N (III=Al, Ga) interfaces through hybrid functi...
The band alignment and the chemical bonding at the β-Ga2O3/AlN and β-Ga2O3/GaN interfaces are studied through hybrid functional calculations. We construct realistic slab models... -
Adjustable potential probes for band-gap predictions of extended systems thro...
We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans'...
