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arXiv · 1008.0057

Half-Heusler Compounds as a New Class of Three-Dimensional Topological Insulators

Di Xiao·Yugui Yao·Wanxiang Feng·Jun Wen·Wenguang Zhu·Xingqiu Chen·G. Malcolm Stocks·Zhenyu Zhang
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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 distinct band-inversion feature. The 3DTI phase is realized by applying a uniaxial strain along the [001] direction, which opens a bandgap 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.

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Di Xiao, Yugui Yao, Wanxiang Feng, Jun Wen, Wenguang Zhu, Xingqiu Chen, G. Malcolm Stocks, Zhenyu Zhang. 2010-07-31. Half-Heusler Compounds as a New Class of Three-Dimensional Topological Insulators. https://doi.org/10.1103/physrevlett.105.096404

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