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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