Half-Heusler Topological Insulators: A First-Principle Study with the Tran-Blaha Modified Becke-Johnson Density Functional

Abstract

We systematically investigate the topological band structures of half-Heusler compounds using first-principles calculations. The modified Becke-Johnson exchange potential together with local density approximation for the correlation potential (MBJLDA) has been used here to obtain accurate band inversion strength and band order. Our results show that a large number of half-Heusler compounds are candidates for three-dimensional topological insulators. The difference between band structures obtained using the local density approximation (LDA) and MBJLDA potential is also discussed.

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References in corpus (7)

• Topological Insulators with Inversion Symmetry
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• A topological Dirac insulator in a quantum spin Hall phase : Experimental observation of first strong topological insulator
• Three dimensional topological invariants for time reversal invariant Hamiltonians and the three dimensional quantum spin Hall effect
• Time Reversal Polarization and a Z_2 Adiabatic Spin Pump
• Half-Heusler Compounds as a New Class of Three-Dimensional Topological Insulators
• Direct Evidence for the Dirac-Cone Topological Surface States in Ternary Chalcogenide TlBiSe2

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