A first-principles investigation of pressure induced topological phase transition in Half-Heusler AgSrBi

TL;DR

This study uses first-principles calculations to explore pressure-induced topological phase transitions in AgSrBi, revealing conditions under which it becomes a strong topological insulator suitable for nanoelectronic applications.

Contribution

It demonstrates how pressure and symmetry breaking induce topological phase transitions in AgSrBi, identifying it as a potential stable topological insulator.

Findings

AgSrBi transitions from semi-metal to trivial insulator under isotropic pressure.

Breaking cubic symmetry induces a non-trivial topological insulator phase.

AgSrBi is classified as a strong topological insulator with Z2 = (1, 101).

Abstract

Topological Insulators (TI) are materials with novel quantum states which exhibit a bulk insulating gap while the edge/surface is conducting. This has been extensively explored in several Half-Heusler (HH) compounds hosting the exotic TI behaviour. In the present work we employ, first-principles based Density Functional Theory to perform thorough investigations of pressure induced topological phase transition (TPT) in HH AgSrBi which belongs to the F-43m space group. AgSrBi is intrinsically semi-metallic in nature which, under isotropic pressure exhibits semi-metal to trivial insulator transition retaining the cubic symmetry whereas, on breaking the cubic symmetry we observe the much sought after non-trivial semi-metal to TI phase transition. We also explore the effect of lowering crystal symmetry in realizing TI nature. Following this we perform qualitative analysis of the electronic properties to understand the origin of this non-trivial behavior followed by the quantitative analysis of the Z$_2$ classification which indicates that AgSrBi is a strong TI (i.e., Z$_2$ = (1, 101)). We thus, propose AgSrBi as a dynamically stable TI which can be used as ultra-thin films thermoelectric and nanoelectronic applications.