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中国物理学会期刊

Heusler型X2RuPb (X=Lu, Y)合金的反带结构和拓扑绝缘性

CSTR: 32037.14.aps.63.023101

The band inversion and topological insulating state of Heusler alloys:X2RuPb (X=Lu, Y)

CSTR: 32037.14.aps.63.023101
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  • 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 alloys X2RuPb (X=Lu, Y) under different conditions are investigated using the first-principles calculations. It is found that the alloys become the real topological insulators under a proper lattice deformation or doping. The spin-orbital coupling and the interatomic hybridization effect reinforce each other to perform the band inversion in X2RuPb (X=Lu, Y) compounds and they play roles to different degrees for the materials with different compositions. The ideal topological insulators are easier to obtain using simultaneously lattice deformation and doping artifices, which is available in practical material preparation.

     

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