This publication investigates the electronic structures and magneto-optical properties of Cr and Mn centers in wide-bandgap semiconductors AlN and GaN in the wurtzite phase. The results demonstrate that Cr¹⁺_Al in AlN and Cr¹⁺_Ga in GaN can produce quantum emission around 1.2 eV, making them promising candidates for spin qubits. The authors performed hybrid density functional theory calculations to determine stability, optical and magnetic properties of these centers. The excitation energies are verified with the complete active space configuration interaction approach.
K. Czelej, M. Rey Lambert, M. E. Turiansky, A. Koshevarnikov, S. Mu, C. G. Van de Walle, “Transition-Metal-Related Quantum Emitters in Wurtzite AlN and GaN” ACS Nano