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Electrides have attracted significant attention in the fields of physics, materials science, and chemistry due to their distinctive electron properties characterized by weak nuclear binding. In this study, based on first-principles calculations and symmetry analysis, we report that the pure zirconium with alpha-phase (α-Zr) is expected to be the electrically neutral electride with topological nodal loop. Furthermore, the nodal loop located at the kz = 0 plane exhibits a clear drumhead-like surface state. The energy levels of the topological nodal loop can be regulated by applying uniaxial strain, resulting in the topological nodal loop being closer to the Fermi level. Remarkably, the work function of the electride Zr shows a significant anisotropy along the (001), (100), and (110) directions, particularly with a low work function of 3.14 eV along the (110) surface. Therefore, we predict that α-Zr provides a promising platform for future research on topological electrides. © 2024 IOP Publishing Ltd.
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Journal of Physics Condensed Matter
ISSN: 0953-8984
Year: 2024
Issue: 30
Volume: 36
2 . 7 0 0
JCR@2022
Cited Count:
SCOPUS Cited Count: 1
ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 3
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