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 magneti- zation switching possible. We finally discuss the potentials of using single-atom chains embedded in MoS2 and other transition metal dichalcogenides in spintronic devices.