Controlling phase transition in monolayer metal diiodides XI₂(X: Fe, Co, and Ni) by carrier doping

We applied the generalized Bloch theorem to verify the ground state (most stable state) in monolayer metal diiodides 1T-XI₂(X: Fe, Co, and Ni), a family of metal dihalides, using the first-principles calculations. The ground state, which can be ferromagnetic, antiferromagnetic, or spiral state, was specified by a wavevector in the primitive unit cell. While the ground state of FeI₂is ferromagnetic, the spiral state becomes the ground state for CoI₂and NiI₂. Since the multiferroic behavior in the metal dihalide can be preserved by the spiral structure, we believe that CoI₂and NiI₂are promising multiferroic materials in the most stable state. When the lattice parameter increases, we also show that the ground state of NiI₂changes to a ferromagnetic state while others still keep their initial ground states. For the last discussion, we revealed the phase transition manipulated by the hole-electron doping due to the spin-spin competition between the ferromagnetic superexchange and the antiferromagnetic direct exchange. These results convince us that metal diiodides have many benefits for future spintronic devices.