Surface Science ( IF 2.1 ) Pub Date : 2021-08-08 , DOI: 10.1016/j.susc.2021.121917 Salsabila Amanda Putri 1 , Yuki Yamaguchi 1 , Thomas Aquino Ariasoca 1 , Muhammad Yusuf Hakim Widianto 1, 2 , Katsunori Tagami 3 , Mineo Saito 2
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Band structures of group-IV two-dimensional materials are studied by carrying out first-principles calculations including spin-orbit coupling (SOC). We propose a method that identifies irreducible representations (IR) of bands by using computers. We identify IR for the planar and buckled structures and discuss the difference between bands obtained by non-SOC and SOC calculations. In particular, we clarify IR at the Dirac point where the bands split because of the SOC. We evaluate the Z invariants based on identified IR, which suggests that all the systems are topological insulators.
中文翻译：
IV族二维材料的电子能带结构：自旋轨道耦合和群理论分析
通过执行包括自旋轨道耦合 (SOC) 在内的第一性原理计算，研究了 IV 族二维材料的能带结构。我们提出了一种使用计算机识别带的不可约表示（IR）的方法。我们确定平面和屈曲结构的 IR，并讨论通过非 SOC 和 SOC 计算获得的频带之间的差异。特别是，我们在 Dirac 点澄清了 IR，在该点，由于 SOC，带分裂。我们评估 Z 基于识别的 IR 的不变量，这表明所有系统都是拓扑绝缘体。
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