Half-Heusler compounds as a new class of three-dimensional topological insulators.
Using first-principles calculations within density functional theory, we explore the feasibility of converting ternary half-Heusler compounds into a new class of three-dimensional topological insulators (3DTI). We demonstrate that the electronic structure of unstrained LaPtBi as a prototype system exhibits a distinct band-inversion feature. The 3DTI phase is realized by applying a uniaxial strain along the [001] direction, which opens a band gap while preserving the inverted band order. A definitive proof of the strained LaPtBi as a 3DTI is provided by directly calculating the topological Z2 invariants in systems without inversion symmetry. We discuss the implications of the present study to other half-Heusler compounds as 3DTI, which, together with the magnetic and superconducting properties of these materials, may provide a rich platform for novel quantum phenomena.
Xiao
Di
D
Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Yao
Yugui
Y
Feng
Wanxiang
W
Wen
Jun
J
Zhu
Wenguang
W
Chen
Xing-Qiu
XQ
Stocks
G Malcolm
GM
Zhang
Zhenyu
Z