Tunable phase transitions in half-Heusler TbPtBi compound

Abstract

We report various phase transitions in half-Heusler TbPtBi compound using density functional theory. Specifically, the inclusion of spin-orbit coupling (SOC) leads to the band inversion resulting in the transition from the metallic to the topological semimetallic phase. However, in the presence of SOC, there is a phase transition from the topological semimetal to the trivial semimetal when the material is subjected to compressive strain (-7%). Subsequently, under the further increase of compressive strain (≥-7%), we find an opening of a direct band gap at the point, driving the system from the trivial semimetallic to a semiconducting state with changes in the sequence of the bands. In the absence of SOC, only the transition from the metallic to the semiconducting phase is noticed. Under tensile strain, the TbPtBi compound maintains its phase as in the unstrained condition but with an increase in the hole pocket at the Fermi level, both in the absence and presence of SOC. These tunable phase transitions (especially as a fraction of strain) make this compound very promising for application in various quantum devices, such as highly sensitive strain gauges.