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, and Zhenyu Zhang
Phys. Rev. Lett. 105, 096404 – Published 27 August 2010

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.

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  • Received 12 May 2010

DOI:https://doi.org/10.1103/PhysRevLett.105.096404

© 2010 The American Physical Society

Authors & Affiliations

Di Xiao1, Yugui Yao2,3, Wanxiang Feng2, Jun Wen3, Wenguang Zhu4,1, Xing-Qiu Chen1,*, G. Malcolm Stocks1, and Zhenyu Zhang1,4,5

  • 1Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 2Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • 3Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA
  • 4Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, USA
  • 5ICQD, University of Science and Technology of China, Hefei, Anhui, 230026, China

  • *Present address: Shenyang National Laboratory for Materials Sciences, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, Liaoning, 110016, China

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Issue

Vol. 105, Iss. 9 — 27 August 2010

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