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PAI-graphene :
PAI-graphene : A new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones
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- Chen, Xin (författare)
- Uppsala universitet,Materialteori
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- Bouhon, Adrien (författare)
- Uppsala universitet,Materialteori,Nordic Inst Theoret Phys NORDITA, Stockholm, Sweden
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- Li, Linyang (författare)
- School of Science, Hebei University of Technology; Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
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- Peeters, François M. (författare)
- Department of Physics, University of Antwerp; Yunnan Univ, Dept Phys & Astron, Key Lab Quantum Informat Yunnan Prov, Kunming 650091, Yunnan, Peoples R China.
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- Sanyal, Biplab (författare)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- Elsevier BV, 2020
- 2020
- Engelska.
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Ingår i: Carbon. - : Elsevier BV. - 0008-6223 .- 1873-3891. ; 170, s. 477-486
- Relaterad länk:
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0×105" role="presentation"> m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at Γ" role="presentation"> leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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