论文标题
通过频带展开方法的第一原理计算掺杂和合金的拓扑材料的表面状态
First-principles calculations of the surface states of doped and alloyed topological materials via band unfolding method
论文作者
论文摘要
拓扑材料的最显着特征之一是它们具有特殊的表面状态，这些状态取决于其大量材料的拓扑特性。角度分辨光发射光谱（ARPE）是探索表面状态的强大工具，可以进一步研究拓扑相变。但是，当系统被掺杂或合金时，很难将第一原则计算出的带状结构与ARPES结果进行比较，因为频带结构被大量折叠。我们开发了一种基于数值原子轨道（NAOS）的有效频段展开方法。我们应用这种方法来研究非磁性和磁性叠加拓扑绝缘子的表面状态bi $ _2 $ se $ _3 $和拓扑结晶绝缘子PB $ _ {1-x} $ sn $ _ {x} $ _ {x} $ te。
One of the most remarkable characteristics of topological materials is that they have special surface states, which are determined by the topological properties of their bulk materials. The angle resolved photoemission spectroscopy (ARPES) is a powerful tool to explore the surface states, which allows to further investigate the topological phase transitions. However, it is very difficult to compare the first-principle calculated band structures to the ARPES results,when the systems are doped or alloyed, because the band structures are heavily folded.We develop an efficient band unfolding method based on numerical atomic orbitals (NAOs). We apply this method to study the surface states of the non-magnetically and magnetically doped topological insulators Bi$_2$Se$_3$ and the topological crystalline insulators Pb$_{1-x}$Sn$_{x}$Te.
