论文标题
在以螺旋碳链为中心的正交C6中,强大的Weyl半金属相
Robust Weyl semimetallic phase in face-centered orthogonal C6 with helical carbon chains
论文作者
论文摘要
碳同素异形体中拓扑阶段的探索提供了一种引人入胜的途径,以实现基于碳材料的拓扑设备。在这里,使用第一原理计算,我们提出了一种新型的亚稳态碳同素同素,该碳具有由四边形环桥接的外向螺旋碳链。这种具有SP2-SP3键网络的独特结构在非中心面式的正交(FCO)晶格中结晶,在一个单位单元格中具有六个原子,因此称为FCO-C6。 FCO-C6的相当大的稳定性通过声子光谱,弹性常数和从头算分子动力学模拟证实。更重要的是,FCO-C6在时间反转保留的Weyl系统中具有最小的Weyl点数量的非凡电子性能。对称性论点表明,韦尔点可以保证沿高对称路径沿着高对称路径,因此在动量空间中良好分离,表现出拓扑受保护的特征的稳健性。我们研究了投影在半无限(010)表面上的FCO-C6的拓扑表面状态。在费米表面上只有非平凡的费米弧,这有助于其在实验中的测量和进一步的碳同型同种异体中的应用。
The exploration of topological phases in carbon allotropes offers a fascinating avenue to realize topological devices based on carbon materials. Here, using first-principles calculations, we propose a novel metastable carbon allotrope, which possesses exotically helical carbon chains bridged by quadrangle-rings. This unique structure with sp2-sp3 bonding networks crystallizes in a noncentrosymmetric face-centered orthogonal (fco) lattice with six atoms in a unit cell, thus named fco-C6. The considerable stability of fco-C6 is confirmed by phonon spectra, elastic constants, and ab initio molecular dynamics simulations. More importantly, fco-C6 exhibits extraordinary electronic properties with the minimum number of Weyl points in a time-reversal preserved Weyl system. The symmetry arguments reveal that the Weyl points are guaranteed to lie along the high-symmetry pathes and thus well separated in momentum space, exhibiting the robustness of topologically protected features. We investigate the topological surface states of fco-C6 projected on a semi-infinite (010) surface. There are only nontrivial Fermi arcs across the Fermi surface, which facilitates their measurements in experiments and further applications in carbon allotropes.