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arXiv 1601.01040cond-mat.mtrl-sci
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石墨烯网络中的三维Weyl-SurfaceSemimetals

Towards Three-Dimensional Weyl-SurfaceSemimetals in Graphene Networks

Chengyong Zhong, Yuanping Chen, Yuee Xie, Yuanping Chen, Shengyuan A. Yang, Marvin L. Cohen, Shengbai Zhang

摘要:

石墨烯作为一种二维拓扑Dirac半金属材料,因其优异的性质和潜在的应用前景而受到人们的广泛关注。然而,三维(3D)拓扑半金属碳材料仍然是罕见的。寻找具有突出物理性质的碳材料已成为碳材料研究的新方向。在这里,使用第一性原理计算和紧束缚建模,我们研究了三种类型的三维石墨烯网络,其性质继承了石墨烯中的狄拉克电子。在这些材料的能带结构中,两个平坦的外尔表面出现在布里渊区(BZ)中,其跨越费米能级并且对外部应变是鲁棒的。当网络被切割时,所得到的低维板和纳米线保持为半金属,分别具有Weyl线状和点状费米表面。在外尔线之间,当每个表面碳原子被一个氢原子钝化时,出现具有强磁性的平坦表面带。这些结构的鲁棒性可以追溯到由亚晶格对称性确保的体拓扑不变量,以及锯齿形碳链的一维(1D)Weyl半金属行为,这是所有这些结构的共同骨架。平坦的Weyl表面半金属由于其良好的稳定性、多孔几何形状和大的表面积而可以在相关电子学以及能量存储、分子筛和催化中应用。

英文摘要:

Graphene as a two-dimensional (2D) topological Dirac semimetal has attracted much attention for its outstanding properties and potential applications. However, three-dimensional (3D) topological semimetals for carbon materials are still rare. Searching for such materials with salient physics has become a new direction for carbon research. Here, using first-principles calculations and tight-binding modeling, we study three types of 3D graphene networks whose properties inherit those of Dirac electrons in graphene. In the band structures of these materials, two flat Weyl surfaces appear in the Brillouin zone (BZ), which straddle the Fermi level and are robust against external strain. When the networks are cut, the resulting lower-dimensional slabs and nanowires remain to be semimetallic with Weyl line-like and point-like Fermi surfaces, respectively. Between the Weyl lines, flat surface bands emerge with strong magnetism when each surface carbon atom is passivated by one hydrogen atom. The robustness of these structures can be traced back to a bulk topological invariant, ensured by the sublattice symmetry, and to the one-dimensional (1D) Weyl semimetal behavior of the zigzag carbon chain, which has been the common backbone to all these structures. The flat Weyl-surface semimetals may enable applications in correlated electronics, as well as in energy storage, molecular sieve, and catalysis because of their good stability, porous geometry, and large superficial area.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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