Journal
PHYSICAL REVIEW MATERIALS
Volume 2, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.2.054204
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Funding
- JSPS KAKENHI [JP25107005, JP25107001, JP17K05496, JP16H00900, JP26708005]
- JST PRESTO, Japan [JPMJPR1516]
- Asahi Glass Foundation
- Kato Foundation for Promotion of Science
- Murata Science Foundation
- Yashima Environment Technology Foundation
- Foundation Advanced Technology Institute
- Grants-in-Aid for Scientific Research [26708005] Funding Source: KAKEN
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We study the electronic band structure of three-dimensional ABC-stacked (rhombohedral) graphdiyne, which is a new planar carbon allotrope recently fabricated. Using first-principles calculation, we show that the system is a nodal-line semimetal, in which the conduction band and valence band cross at a closed ring in the momentum space. We derive the minimum tight-binding model and the low-energy effective Hamiltonian in a 4 x 4 matrix form. The nodal line is protected by a nontrivial winding number, and it ensures the existence of the topological surface state in a finite-thickness slab. The Fermi surface of the doped system exhibits a peculiar, self-intersecting hourglass structure, which is quite different from the torus or pipe shape in the previously proposed nodal semimetals. Despite its simple configuration, three-dimensional graphdiyne offers unique electronic properties distinct from any other carbon allotropes.
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