Kagome bands and magnetism in MoTe$_{2-x}$ kagome monolayers
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arXiv
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| Auteurs principaux: | , , , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866912004381343744 |
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| author | Dai, Jiaqi Zhang, Zhongqin Pan, Zemin Wang, Cong Zhang, Chendong Cheng, Zhihai Ji, Wei |
| author_facet | Dai, Jiaqi Zhang, Zhongqin Pan, Zemin Wang, Cong Zhang, Chendong Cheng, Zhihai Ji, Wei |
| contents | Kagome lattices facilitate various quantum phases, yet in bulk materials, their kagome flat-bands often interact with bulk bands, suppressing kagome electronic characteristics for hosting these phases. Here, we use density-functional-theory calculations to predict the geometric and electronic structures, as well as the topological and magnetic properties, of a series of MoTe$_{2-x}$ kagome monolayers formed by mirror-twin-boundary (MTB) loops. We analyze ten MTB-loop configurations of varying sizes and arrangements to assess their impact on various properties. Within the intrinsic bandgap of MoTe$_{2}$, we identify two sets of kagome bands, primarily originating from in-plane and out-of-plane Mo d-orbitals at MTB-loop edges and -vertices, respectively. Three configurations exhibit superior stability, while three others show comparable stability. Among these, four display bandgaps and potentially non-zero Z$_{2}$ topological invariants, suggesting possible topological phases, while the remaining two are metallic and feature Stoner magnetization. These findings guide the design of kagome-based two-dimensional materials with tunable electronic, topological, and magnetic properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_14285 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Kagome bands and magnetism in MoTe$_{2-x}$ kagome monolayers Dai, Jiaqi Zhang, Zhongqin Pan, Zemin Wang, Cong Zhang, Chendong Cheng, Zhihai Ji, Wei Materials Science Mesoscale and Nanoscale Physics Kagome lattices facilitate various quantum phases, yet in bulk materials, their kagome flat-bands often interact with bulk bands, suppressing kagome electronic characteristics for hosting these phases. Here, we use density-functional-theory calculations to predict the geometric and electronic structures, as well as the topological and magnetic properties, of a series of MoTe$_{2-x}$ kagome monolayers formed by mirror-twin-boundary (MTB) loops. We analyze ten MTB-loop configurations of varying sizes and arrangements to assess their impact on various properties. Within the intrinsic bandgap of MoTe$_{2}$, we identify two sets of kagome bands, primarily originating from in-plane and out-of-plane Mo d-orbitals at MTB-loop edges and -vertices, respectively. Three configurations exhibit superior stability, while three others show comparable stability. Among these, four display bandgaps and potentially non-zero Z$_{2}$ topological invariants, suggesting possible topological phases, while the remaining two are metallic and feature Stoner magnetization. These findings guide the design of kagome-based two-dimensional materials with tunable electronic, topological, and magnetic properties. |
| title | Kagome bands and magnetism in MoTe$_{2-x}$ kagome monolayers |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2408.14285 |