title: Half-Heusler compounds as a new class of three-dimensional topological insulators.
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.
authors.affiliation: Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
authors.forename: Di
authors.initials: D
authors.lastname: Xiao
authors.forename: Yugui
authors.initials: Y
authors.lastname: Yao
authors.forename: Wanxiang
authors.initials: W
authors.lastname: Feng
authors.forename: Jun
authors.initials: J
authors.lastname: Wen
authors.forename: Wenguang
authors.initials: W
authors.lastname: Zhu
authors.forename: Xing-Qiu
authors.initials: XQ
authors.lastname: Chen
authors.forename: G Malcolm
authors.initials: GM
authors.lastname: Stocks
authors.forename: Zhenyu
authors.initials: Z
authors.lastname: Zhang