Imad Khaled Khaled Bensafa

First-principles and machine-learning-guided study of 65 Sc-based quaternary Heusler alloys with high thermoelectric performance and promising optoelectronic properties

In this work, 65 Sc-based quaternary Heusler alloys with 18 valence electrons are systematically investigated by density functional theory in search of new semiconducting materials with multifunctional properties. Structural optimization identifies Y-type (I) and Y-type (II) as the dominant ground-state configurations,...