Screening potential topological insulators in half-Heusler compounds via compressed-sensing

TL;DR

This paper introduces a rapid screening method using compressed sensing to identify potential topological insulators within the half-Heusler compound family, leveraging a simple atomic property-based descriptor.

Contribution

The study develops a novel two-dimensional descriptor and applies compressed sensing to efficiently predict new topological insulators beyond existing data.

Findings

Predicted many new potential topological insulators in half-Heusler compounds.

The descriptor depends only on fundamental atomic properties.

The approach accelerates discovery compared to traditional methods.

Abstract

Ternary half-Heusler compounds with widely tunable electronic structures, present a new platform to discover topological insulators. Due to time-consuming computations and synthesis procedures, the identification of new topological insulators is however a rough task. Here, we adopt a compressed-sensing approach to rapidly screen potential topological insulators in half-Heusler family, which is realized via a two-dimensional descriptor that only depends on the fundamental properties of the constituent atoms. Beyond the finite training data, the proposed descriptor is employed to screen many new half-Heusler compounds, including those with integer and fractional stoichiometry, and a larger number of possible topological insulators are predicted.