Half-Heusler d0-d gapless semiconductors as strong Z2 topological insulators

The discovery of non-trivial topological materials has attracted a lot of attention in the condensed matter physics. In the following we investigate the mechanical stability, electronic, and topological properties of XAuZ half-Heusler compounds (X=K, Cs; Z=S, Se, Te) using the WIEN2K full-potential electronic structure package, Wannier90, and WannierTools code. It is found that except KAuTe the other compounds are metastable in half-Heusler structure. In addition, the structural phase transition under pressure between stable and metastable phase has been investigated. The band structure without spin–orbit coupling (SOC) indicates a band-inversion and direct gapless semiconducting behavior for all compounds. The SOC effect creates a meaningful band gap in the β-phase compounds KAuS, KAuSe, and CsAuS, thus converting them to topological insulators. The Z2 topological quantum numbers of these compounds are found to be (1; 0 0 0). The Z2 numbers and the surface states spectrum indicate that these compounds are strong topological insulators. The application of modest uniaxial strain is shown to open a gap in γ-phase compounds, and turn CsAuSe and CsAuTe into their topological insulating states. Hence, true metastability together with topology of band structure are promising indicators for potential application of the above compounds as topological spintronic materials, which together with earlier findings of spin-gapless behavior in other d0−d half-Heusler alloys goes to show that these compounds are indeed multifaceted materials for spin-based electronics of the future. •The d0-d half-Heusler compounds are investigated for gapless semiconducting behavior.•The compounds exhibit strong band-inversion in the absence of SOC.•Most of the compounds are mechanically/dynamically stable.•The SOC and uniaxial strains open a topological insulating gap.•The d0-d half-Heuslers are indeed multifaceted quantum materials.