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arXiv 2402.15801cond-mat.mtrl-scicond-mat.supr-conphysics.app-phphysics.comp-phquant-ph
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二维C6-2x(BN)x联苯网络(biphenylene network)的拓扑与超导性质:第一性原理研究

Topological and superconducting properties of two-dimensional C6-2x(BN)x biphenylene network: a first-principles investigation

Guang F. Yang, Hong X. Song, Dan Wang, Hao Wang, Hua Y. Geng

AI总结:

通过第一性原理计算研究二维C6-2x(BN)x联苯网络的拓扑与超导性质,发现C4BN为II型狄拉克半金属(Tc=0.38K),C2(BN)2中存在孤立边缘态,其源于非高对称区域狄拉克点对的湮灭,并构建紧束缚模型揭示形成机制。

摘要:

采用第一性原理计算研究了二维C6-2x(BN)x联苯网络(biphenylene network)的电子与拓扑性质,该结构是一种类石墨烯结构,不仅包含六元环,还包含八元环和四元环。在其中两种化学计量比分别为C4BN和C2(BN)2的结构中发现了非平凡拓扑性质。前者C4BN被预测为II型狄拉克半金属,其超导临界温度Tc=0.38K,与纯碳联苯网络(C-BPN)相似。后者则显示出在导带与价带之间存在一种新颖的孤立边缘态。通过应变调控和虚拟晶体近似计算,我们发现非高对称区域(non-HSR)中两对狄拉克点(DPs)的湮灭导致两条相应的边缘态粘合在一起,从而产生这种孤立边缘态。此外,我们发现其中一对狄拉克点源于C-BPN中狄拉克点的移动,而另一对新狄拉克点则因硼和氮的掺杂而出现在时间反演不变动量(TRIM)点X附近。我们构建了一个紧束缚(TB)模型来揭示从C-BPN到C2(BN)2形成孤立边缘态的机制。这项研究不仅证明了半金属中孤立边缘态的存在及其形成机制,还提供了一个狄拉克点可以移离高对称区域的实例。

英文摘要:

First-principles calculations have been used to investigate the electronic and topological properties of the two-dimensional C6-2x(BN)x biphenylene network, a graphene-like structure composed of not only hexagonal ring but also octagonal and square rings. Nontrivial topological properties have been found in two of them, with a stoichiometry of C4BN and C2(BN)2. The former C4BN is predicted to be a type-II Dirac semimetal with a superconducting critical temperature Tc=0.38K, which is similar to the pure carbon biphenylene network (C-BPN). The latter shows a novel isolated edge state exists between the conduction and valence bands. By regulation of strains and virtual-crystal approximation calculations, we found the annihilation of two pairs of Dirac points (DPs) in the non-high symmetric region (non-HSR) causes the two corresponding edge states stick together to generate this isolated edge state. In addition, we found that one pair of DPs arises from the shift of DPs in the C-BPN, while another new pair of DPs emerges around the Time Reversal Invariant Momenta (TRIM) point X due to the doping of boron and nitrogen. We constructed a tight-binding (TB) model to reveal the mechanism of forming the isolated edge state from the C-BPN to C2(BN)2. This study not only demonstrates the existence and mechanism of forming the isolated edge state in semimetals, but also provides an example in which the DPs can move away from the high-symmetry region.

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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