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Author:

Jiang, Jiayu (Jiang, Jiayu.) | Meng, Weizhen (Meng, Weizhen.) | Jin, Lei (Jin, Lei.) | Gao, Hongli (Gao, Hongli.) | Zhang, Xiaoming (Zhang, Xiaoming.)

Indexed by:

EI Scopus SCIE

Abstract:

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 (alpha-Zr) is expected to be the electrically neutral electride with topological nodal loop. Furthermore, the nodal loop located at the k(z) = 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 alpha-Zr provides a promising platform for future research on topological electrides.

Keyword:

DFT calculations topological nodal loop inorganic electride work function

Author Community:

  • [ 1 ] [Jiang, Jiayu]Hebei Univ Technol, Sch Mat Sci & Engn, Hebei Engn Lab Photoelect Funct Crystals, Tianjin 300130, Peoples R China
  • [ 2 ] [Zhang, Xiaoming]Hebei Univ Technol, Sch Mat Sci & Engn, Hebei Engn Lab Photoelect Funct Crystals, Tianjin 300130, Peoples R China
  • [ 3 ] [Meng, Weizhen]Hebei Normal Univ, Coll Phys, Hebei Key Lab Photophys Res & Applicat, Shijiazhuang 050024, Peoples R China
  • [ 4 ] [Gao, Hongli]Beijing Univ Technol, Sch Phys & Optoelect Engn, 100 Pingleyuan, Beijing, Peoples R China

Reprint Author's Address:

  • [Zhang, Xiaoming]Hebei Univ Technol, Sch Mat Sci & Engn, Hebei Engn Lab Photoelect Funct Crystals, Tianjin 300130, Peoples R China;;[Meng, Weizhen]Hebei Normal Univ, Coll Phys, Hebei Key Lab Photophys Res & Applicat, Shijiazhuang 050024, Peoples R China;;[Gao, Hongli]Beijing Univ Technol, Sch Phys & Optoelect Engn, 100 Pingleyuan, Beijing, Peoples R China;;

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Source :

JOURNAL OF PHYSICS-CONDENSED MATTER

ISSN: 0953-8984

Year: 2024

Issue: 30

Volume: 36

2 . 7 0 0

JCR@2022

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 1

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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