First principle based investigation of topological insulating phase in half-Heusler family NaO (= Ag, Au, and Cu).

The ternary half-Heusler compounds have shown great potential for realizing new 3D topological insulators. With band gap tuning and spin orbit coupling these compounds may undergo topological phase transitions. In present work, we explore the possibility of realizing a topological insulating phase in half-Heusler family NaO (= Ag, Au, and Cu). We find that for NaAgO, external strain (∼19%) along with spin-orbit coupling (SOC), is required to achieve band-inversion at Γ high-symmetry point and leads to phase transition from trivial to non-trivial topological insulating phase. In case of NaAuO and NaCuO, non-trivial phase appears in their equilibrium lattice constant, hence only SOC is enough to achieve band-inversion leading to non-trivial topology. The non-centrosymmetric nature of crystal geometry leads to the formation of two twofold degenerate point nodes near the Fermi level.