Controlling phase transition in monolayer metal diiodides XI${}_2$ (X: Fe, Co, and Ni) by carrier doping

Abstract

We applied the generalized Bloch theorem to verify the ground state (most stable state) in monolayer metal diiodides 1T-XI${}_2$ (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 FeI${}_2$ is ferromagnetic, the spiral state becomes the ground state for CoI${}_2$ and NiI${}_2$. Since the multiferroic behavior in the metal dihalide can be preserved by the spiral structure, we believe that CoI${}_2$ and NiI${}_2$ are promising multiferroic materials in the most stable state. When the lattice parameter increases, we also show that the ground state of NiI${}_2$ changes to a ferromagnetic state while others still keep their initial ground states. For the last discussion, we revealed the phase transition manipulated by 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.

14 pages, 8 figures, 1 table

References in corpus (5)

• Electronic structure and magnetism of transition metal dihalides: bulk to monolayer
• Carrier-induced Phase Transition in Metal Dichlorides XCl${}_2$ (X: Fe, Co, and Ni)
• First-principles Study of Spiral Spin Density Waves in Monolayer MnCl${}_2$ Using Generalized Bloch Theorem
• Applied electric field on zigzag graphene nanoribbons: reduction of spin stiffness and appearance of spiral spin density waves
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Cited by in corpus (1)

• Evidence for a single-layer van der Waals multiferroic