Electronic states and magnetism driven quantum phenomena in pristine and Ce substituted Ga₂O₃

Here, we present structural, electronic, and magnetic properties of the most stable monocline pristine, and Ce substituted β-Ga₂O₃ calculated from density functional theory. First, we confirm the structural and chemical formation from cohesive and formation energies of the pristine phase and calculate defect formation of Ce-substituted composition. The calculations confirm a large direct band gap in the pristine phase. Ce atom is energetically favorable to substitute the octahedral Ga site and the Ce defect changes the wide band gap nonmagnetic semiconducting β-Ga₂O₃ to a weakly magnetic material with the main magnetic contribution coming from Ce-4f states. Further, we study the crucial interplay between local magnetic moments and electronic states to have a foundational understanding to bring these classes of materials for quantum applications.