Theoretical search for half-Heusler topological insulators

Abstract

We have performed ab-initio band structure calculations on more than two thousand half-Heusler compounds in order to search for new candidates for topological insulators. Herein, LiAuS and NaAuS are found to be the strongest topological insulators with the bulk band gap of 0.20 and 0.19 eV, respectively, different from the zero band gap feature reported in other Heusler topological insulators. Due to the inversion asymmetry of the Heusler structure, their topological surface states on the top and bottom surfaces exhibit p-type and n-type carriers, respectively. Thus, these materials may serve as an ideal platform for the realization of topological magneto-electric effects as polar topological insulators. Moreover, these topological surface states exhibit the right-hand spin-texture in the upper Dirac cone, which distinguish them from currently known topological insulator materials. Their topological nontrivial character remains robust against in-plane strains, which makes them suitable for epitaxial growth of films.

18 pages and 7 figures

References in corpus (13)

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Cited by in corpus (10)

• Observation of a topologically non-trivial surface state in half-Heusler PtLuSb (001) thin films
• Stability of Weyl points in magnetic half-metallic Heusler compounds
• High T${}_C$ ferromagnetic inverse Heusler alloys: A comparative study of Fe${}_2$RhSi and Fe${}_2$RhGe
• Topological Nontrivial Phase in Hexagonal Antiperovskites A3BiB (A=Ba,Sr; B=P,N)
• Formation of two-dimensional electron and hole gases at the interface of half-Heusler semiconductors
• Insulating Half-Heusler TmPdSb with Unusual Band Order and Metallic Surface States
• Microscopic origin of scalar potential induced topological transition in massive Dirac fermions and scalar Hall effect
• A first-principles investigation of Topological Phase Transition in face-centred cubic LiMgBi
• Electronic structure and hinge states of strained half-Heusler compounds LiSbZn and LiBiZn
• Robust large-gap topological insulator phase in transition-metal chalcogenide ZrTe${}_4$Se