Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study

Abstract

An ab initio study on the impact of hydrostatic pressure and strain on the electronic properties of an unexplored class of ternary Zintl phases KZnX (X = P, As, Sb) is reported. Density functional theory (DFT) based studies revealed that all the three materials are direct band gap semiconductors under ambient conditions. We have theoretically demonstrated that KZnX can be driven into different metallic phases under pressure. In contrast, by applying strain the compounds can be realized as topological insulators. This is confirmed by the observed non-trivial topological character in the electronic band structure of the present ternary systems. For the precise determination of low energy band topology, the Tran Blaha modified Becke–Johnson (TBmBJ) exchange potential was used by incorporating spin–orbit coupling. The concomitant change of electronic band shapes as a function of pressure indicates a semi-metallic nature in KZnX (X = P, As, Sb) at 30 GPa, 21 GPa and 11 GPa respectively. Based on an analysis of the parity eigenvalues, we anticipate that a band inversion occurs between the Zn-s and X-p states, thus demonstrating a weak topological behaviour in semi-metallic states. Also, a weak non-trivial topologically insulating phase is realized in strained KZnAs (18%) and KZnSb (10%) which appears to be due to overlapping of the Zn-s and X-p orbitals. The calculated surface spectral functions further validate the non-triviality of strained KZnX (X = As, Sb), whereas strained KZnP is found to be a trivial insulator. We confirm the topological behaviour of these materials by calculating topological surface states and defining a Z₂ topological invariant. Our work based on sophisticated first-principles calculations highlights that both pressure and strain can trigger topological phases in non-symmorphic trivial band insulators even with a weak spin orbit interaction. This study paves the way for realizing semi-metallic and topological insulating states in non-symmorphic ternary semiconductors, which have not been experimentally demonstrated so far.