二硼化锆（0001）薄膜表面硅烯的能带结构--单硅原子布里渊区实验与计算的收敛
Band structure of silicene on the zirconium diboride (0001) thin film surface - convergence of experiment and calculations in the one-Si-atom Brillouin zone
摘要：
利用第一性原理计算再现外延硅烯的角分辨光电子能谱是一项具有挑战性的工作。在这里，我们报告的解决方案，以前有争议的问题有关的硅烯的结构配置的$_2$（0001）表面和它的能带结构。特别是，通过表示与单个Si原子相关联的大布里渊区中的能带结构，发现单粒子格林函数的虚部遵循ARPES谱中观察到的谱权。通过另外改变面内晶格常数，密度泛函理论计算的结果和ARPES数据在宽的能量范围内得到收敛到“类平面”相，并提供在费米能级附近的电子态的轨道特性。可以预见，选择一个较小的相称的单位电池的电子结构的表示将是有用的外延二维材料在各种基板上的研究一般。
英文摘要：
So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to the structural configuration of silicene on the ZrB$_2$(0001) surface and its band structure. In particular, by representing the band structure in a large Brillouin zone associated with a single Si atom, it is found that the imaginary part of the one-particle Green's function follows the spectral weight observed in ARPES spectra. By additionally varying the in-plane lattice constant, the results of density functional theory calculations and ARPES data obtained in a wide energy range converge into the "planar-like" phase and provide the orbital character of electronic states in the vicinity of the Fermi level. It is anticipated that the choice of a smaller commensurate unit cell for the representation of the electronic structure will be useful for the study of epitaxial two-dimensional materials on various substrates in general.
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