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

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

2010-07-31

arxiv.org/abs/1008.0057v1

Phys. Rev. Lett. 105, 096404 (2010)

Physics

Condensed Matter

Materials Science

4 pages, 5 figures; Phys. Rev. Lett. (in press)

Scientific paper

10.1103/PhysRevLett.105.096404

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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