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Topological phase transition in half-Heusler compounds HfIrX (X = As, Sb, Bi)

Author:
Guangtao Wang  JunHong Wei  


Journal:
Computational Materials Science


Issue Date:
2016


Abstract(summary):

Graphical abstract Highlights • We find topological insulator and Weyl-semimetal in HfIrX (X = As, Sb, Bi). • We control the topological phases transition by the pressure and atoms substitution. • We explained the physical reasons of the topological phases transition. Abstract We studied the lattice constant and atoms substitution tunable topological phase transition in the half-Heusler compounds HfIrX (X = As, Sb, Bi). At the equilibrium cubic crystal structure and excluding SOC, HfIrAs and HfIrBi are topological nontrivial semimetal, while HfIrSb is a trivial topological insulator. This is because that the “internal pressure” lifts the s-type Γ 1 band above p-type Γ 5 bands in HfIrSb. When SOC is included, HfIrAs and HfIrSb become topological insulator, and normal band insulator, respectively, while HfIrBi is still a topological semimetal. When we induce compressive stress in the ab-plane of HfIrBi, it becomes a Weyl semimetal, with eight Weyl-Points (WPS) at ( ± K x , 0, ± K z ), (0, ± K y , ± K z ), K x = K y = 0.023 Å −1 , K z = 0.108 Å −1 .


Page:
311-311


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