论文标题
部分可观测时空混沌系统的无模型预测
SPADExp: A photoemission angular distribution simulator directly linked to first-principles calculations
论文作者
论文摘要
我们开发了一个软件包SPADEXP（实验的光发射角度分布的模拟器）来计算光发射角分布（PAD），这是角度分辨光光谱（ARPES）中光谱强度的动量依赖性。该软件可以直接加载First-Principles软件包OpenMX的输出，因此用户无需像以前的研究对PAD计算所做的那样构建紧密结合模型。结果，我们可以计算大型系统的垫子，例如准晶体和板系统。我们计算sublattice系统（石墨烯和石墨）的垫子以再现特征强度分布，而ARPES已在实验上观察到。之后，我们研究了扭曲的双层石墨烯，这是一种准晶体，显示了ARPES中的12倍旋转对称光谱，以及拓扑绝缘子的表面状态$ \ MATHRM {BI} _2 \ MATHRM {SE} _3 $。我们的计算与以前的ARPES测量表明了良好的一致性，显示了我们的计算软件的正确性以及进一步研究新型量子材料的光发射光谱的潜力。
We develop a software package SPADExp (simulator of photoemission angular distribution for experiments) to calculate the photoemission angular distribution (PAD), which is the momentum dependence of spectrum intensity in angle-resolved photoemission spectroscopy (ARPES). The software can directly load the output of the first-principles software package OpenMX, so users do not need to construct tight-binding models as previous studies did for PAD calculations. As a result, we can calculate the PADs of large systems such as quasicrystals and slab systems. We calculate the PADs of sublattice systems (graphene and graphite) to reproduce characteristic intensity distributions, which ARPES has experimentally observed. After that, we investigate twisted bilayer graphene, a quasicrystal showing 12-fold rotational symmetric spectra in ARPES, and the surface states of the topological insulator $\mathrm{Bi}_2\mathrm{Se}_3$. Our calculations show good agreement with previous ARPES measurements, showing the correctness of our calculation software and further potential to investigate the photoemission spectra of novel quantum materials.
