（2 $\times$ 1）重构六硼化镧（001）解理面的表面共振：STM和DFT的联合研究
Surface resonance of the (2$\times$1) reconstructed lanthanum hexaboride (001)-cleavage plane: a combined STM and DFT study
摘要：
利用扫描隧道显微镜（STM）和密度泛函理论（DFT）对六硼化镧（LaB $_\text{6}$）的（001）解理面进行了研究。实验上，我们发现了一个（2 $\times$ 1）重建表面上的局部规模。重建仅是短程有序的，并且倾向于垂直于阶跃边缘排序。在距离表面台阶更大的距离处，重建演变成类似于锯齿的图案。这些发现得到了低能电子衍射（LEED）实验的支持。密度泛函理论框架下的Slab计算表明，原子结构由硼八面体顶部的平行镧链组成。扫描隧道光谱（STS）显示了一个突出的光谱特征在-0.6 eV。利用密度泛函理论，我们确定这种结构是由硼悬挂键态和镧d-态控制的（2 $\times$ 1）重构LaB $_\text{6}$（100）-表面的表面共振.
英文摘要：
We performed a combined study of the (001)-cleavage plane of lanthanum hexaboride (LaB$_\text{6}$) using scanning tunneling microscopy (STM) and density functional theory (DFT). Experimentally, we found a (2$\times$1) reconstructed surface on a local scale. The reconstruction is only short-range ordered and tends to order perpendicularly to step edges. At larger distances from surface steps, the reconstruction evolves to a labyrinth-like pattern. These findings are supported by low-energy electron diffraction (LEED) experiments. Slab calculations within the framework of DFT shows that the atomic structure consists of parallel lanthanum chains on top of boron octahedra. Scanning tunneling spectroscopy (STS) shows a prominent spectral feature at -0.6 eV. Using DFT, we identify this structure as a surface resonance of the (2$\times$1) reconstructed LaB$_\text{6}$ (100)-surface which is dominated by boron dangling bond-states and lanthanum d-states.
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