Strongly correlated states of transition metal spin defects: the case of an iron impurity in aluminum nitride (2501.16280v1)

Abstract: We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for hybrid quantum technologies, and we carry out calculations with quantum embedding methods -- density matrix embedding theory (DMET) and quantum defect embedding theory (QDET) and with spin-flip time-dependent density functional theory (TDDFT). We show that both DMET and QDET accurately describe the ground state and low-lying excited states of the defect, and that TDDFT yields photoluminescence spectra in agreement with experiments. In addition, we provide a detailed discussion of the convergence of our results as a function of the active space used in the embedding methods, thus defining a protocol to obtain converged data, directly comparable with experiments.