Chains of atoms embedded into transition metal dichalcogenides as one-dimensional half-metallic magnets

Quasi-one-dimensional structures, single chains of Pt and Co atoms embedded into mirror twin boundaries in two-dimensional MoS₂, have recently been fabricated [Guo et al., Nat. Synth. 1, 245 (2022)]. Using both collinear and noncollinear first-principles calculations, we predict that other transition metals can form similar structures, and that these systems should possess exciting electronic and magnetic properties and specifically exhibit half-metallic electronic behavior. We further analyze the magnetocrystalline anisotropy of these systems and show that they possess unique easy axes and varying strengths of anisotropy, making thus efficient magnetization switching possible. We finally discuss the potentials of using single-atom chains embedded in MoS₂ and other transition metal dichalcogenides in spintronic devices.