采用第一性原理的计算方法,在不同条件下对Heusler型X2RuPb(X=Lu,Y)体系的电子结构展开研究.计算结果表明,这些合金在适当晶格变形或掺杂条件下,能够具有真正的拓扑绝缘体特性.杂化作用和自旋-轨道耦合作用都对材料产生“反带”结构发挥作用.但是针对不同成分所构成的材料,它们各自所起作用的程度有所不同,二者可以相辅相成.利用替换掺杂和四角变形双重调控方式可以更理想地进行“反带”结构调控进而获得理想的拓扑绝缘体,这对于材料的实际制备具有重要意义. The electronic structures of Heusler-type X2RuPb (X = Lu, Y) system are studied under first-principles calculations using first-principles calculations. The calculated results show that these alloys can have the following properties under appropriate lattice deformations or doping conditions: The true topology of the insulator is characterized by hybridization and spin-orbital coupling, which all contribute to the “anti-banding” structure of the material, but differ in the extent to which they are made of different materials, The two can complement each other.Using the dual control methods of replacement doping and tetragonal deformation can be more ideal “” anti-band "structure regulation and thus obtain the ideal topological insulator, which is of great significance for the actual preparation of the material.