Half-Heusler compounds as a new class of three-dimensional topological insulators

Di Xiao*, Yugui Yao, Wanxiang Feng, Jun Wen, Wenguang Zhu, Xing Qiu Chen, G. Malcolm Stocks, Zhenyu Zhang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

340 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number096404
JournalPhysical Review Letters
Volume105
Issue number9
DOIs
Publication statusPublished - 27 Aug 2010
Externally publishedYes

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