Realization of quasi-1D topological magnetism at the V-alloyed MoS2 zigzag edge

Topological magnetism in quasi-1D systems can be interesting because of the significant quantum confinement. However, the realization is missing. In this letter, we propose the use of 3× periodicities related edge reconstructions of MoS2 zigzag edges to construct a topological quasi-1D spin chain. S...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-03, Vol.25 (12), p.8843-8852
Main Authors: Bao, Kejie, Zhu, Junyi
Format: Article
Language:English
Subjects:
Ferromagnetism
First principles
Magnetism
Molybdenum disulfide
Quantum confinement
Topology
Trimers
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Summary:Topological magnetism in quasi-1D systems can be interesting because of the significant quantum confinement. However, the realization is missing. In this letter, we propose the use of 3× periodicities related edge reconstructions of MoS2 zigzag edges to construct a topological quasi-1D spin chain. Specifically, a trimer Su–Schrieffer–Heeger model can be applied to illustrate the topological and spin order when the inter-cell hopping integral is larger than the intra-cell ones. As a result, topological ferromagnetic order is achieved for S-oriented edge states magnetized by V atoms and confirmed by first-principles calculations and Wannier functions analysis. Finally, gap opening and spin-polarized end states are realized.
ISSN:1463-9076
1463-9084
DOI:10.1039/d2cp06025f