采用第一性原理的计算方法,研究了全部由轻元素构成的半Heusler型NaAlGe合金中,掺杂元素对合金拓扑能带结构的影响.发现利用同族的Cs元素掺杂替换Na元素,能够诱导Na1-x Csx AlGe合金的能带结构由原本正常带序(0 x<0.125)转换为反转带序(0.125 x 1).基于对这一现象的深入讨论,我们提出在几乎没有自旋-轨道耦合作用的材料中,掺杂元素(Cs)是通过其离子半径的不同,进而影响晶格参数变化导致另外两种近邻原子间杂化作用发生变化,来诱导拓扑反带结构形成的. The influence of doping elements on the energy band structure of the top half-Heusler-type NaAlGe alloys, which are all composed of light elements, was studied by first-principles calculations. It was found that substitution of Na elements by doping Cs elements of the same family can induce The energy band structure of Na1-xCxxAlGe alloy is changed from the original normal band order (0 x <0.125) to inversion band order (0.125 x 1) .Based on the in-depth discussion of this phenomenon, we propose that in almost no spin- In the orbital coupling material, the doping element (Cs) induces the formation of topological anti-band structures through the different ion radii and the change of the lattice parameter, which leads to the change of the hybridization between the other two neighboring atoms.