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Due to the potential applications of transition metal nitrides in modern electronic and spintronic devices, we have systematically studied the magnetic properties of δ-MoN induced by the Mn dopant, with the goal of identifying the origin of magnetism and figuring out the magnetic coupling mechanism between the Mn dopants. Based on the density functional theory, one Mn atom doped at different Mo sites (2a and 6c in the International Tables) in the unit cell of δ-MoN was firstly studied. It was found that the Mn dopant located at the 2a or 6c site leads to significant spin splitting of the density of states, suggesting that the Mn doping induces magnetism in δ-MoN. The calculations were then extended to a 2 × 1 × 2 supercell, which contains two impurity Mn atoms. Detailed analysis reveals that the different couplings of the Mn–Mn pair cannot be simply attributed to the different Mn–Mn distances but are closely related to the electronic processes that take place in the segment (–N– or –N–Mo–N–) that connects two Mn dopants. The mechanisms responsible for the FM/AFM coupling of the Mn–Mn pairs are the superexchange and the p–d exchange mediated by the N atoms, and the d–d coupling between the host Mo atom and the Mn dopant.

Magnetic Properties in Mn-Doped δ-MoN: A Systematic Density Functional Theory Study