Tunable phase transitions in half-Heusler TbPtBi compound

TL;DR

This study uses DFT to explore strain-induced phase transitions in TbPtBi, revealing tunable topological and semiconducting states with potential quantum device applications.

Contribution

It demonstrates how strain and spin-orbit coupling induce multiple phase transitions in TbPtBi, providing insights into tunable topological properties.

Findings

SOC causes band inversion and topological transitions.

Compressive strain induces a transition from semimetal to semiconductor.

Tensile strain increases hole pockets without changing phase.

Abstract

We report various phase transitions in half-Heusler TbPtBi compound using Density Functional Theory (DFT). Specifically, inclusion of spin-orbit coupling (SOC) leads to band inversion resulting in transition from the metallic to the topological semimetallic phase. However, in presence of SOC, there is a phase transition from the topological semimetal to the trivial semimetal when the material is subjected to compressive strain ($\lt -7\%$). Subsequently, under further increase of compressive strain ($\ge -7\%$), we find an opening of a direct band gap at the $\Gamma$ point, driving the system from the trivial semimetallic to the semiconducting state with changes in the sequence of bands. In the absence of SOC, only 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.