| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Nontrivial Topological Phases in Ternary Borides M$_{2}$XB$_{2}$ (M = W, Mo; X = Co, Ni) |
| Danwen Yuan1,2,3, Changming Yue4, Yuefang Hu1,2,3, and Wei Zhang1,2,3* |
1Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou 350117, China
2Fujian Provincial Collaborative Innovation Center for Advanced High-Field Superconducting Materials and Engineering, Fuzhou 350117, China
3Academy of Carbon Neutrality of Fujian Normal University, Fuzhou 350007, China
4Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China
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| Cite this article: |
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Danwen Yuan, Changming Yue, Yuefang Hu et al 2024 Chin. Phys. Lett. 41 037304 |
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Abstract The nontrivial band topologies protected by certain symmetries have attracted significant interest in condensed matter physics. The discoveries of nontrivial topological phases in real materials provide a series of archetype materials to further explore the topological physics. Ternary borides M$_{2}$XB$_{2}$ (M = W, Mo; X = Co, Ni) have been widely investigated as the wear-resistant and high-hardness materials. Based on first-principles calculations, we find the nontrivial topological properties in these materials. Taking W$_{2}$NiB$_{2}$ as an example, this material shows the nodal line semimetal state in the absence of spin-orbit coupling. Two types of nodal lines appear near the Fermi level simultaneously. One is protected by the combined space-inversion and time-reversal symmetry, and the other is by the mirror symmetry. Part of these two-type nodal lines form nodal chains. When spin-orbit coupling is included, these nodal lines are fully gapped and the system becomes a strong topological insulator with nontrivial $Z_{2}$ index (1;000). Our calculations demonstrate that a nontrivial spin-momentum locked surface Dirac cone appears on the $(\bar{{1}}10)$ surface. We also find that other isostructural ternary borides Mo$_{2}$NiB$_{2}$, Mo$_{2}$CoB$_{2}$, and W$_{2}$CoB$_{2}$ possess similar topological band structures. Therefore, our work not only enriches the understanding of band topology for ternary borides, but also lays the foundation for the further study of topological phases manipulation and potential spintronic applications in realistic materials.
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Received: 12 January 2024
Published: 19 March 2024
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| PACS: |
73.20.-r
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(Electron states at surfaces and interfaces)
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73.20.At
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(Surface states, band structure, electron density of states)
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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