Revisiting the Abundance of Topological Materials

TL;DR

This study reevaluates the prevalence of topological materials using advanced hybrid density functional theory, revealing that only 15% are topologically nontrivial, significantly lower than previous estimates, due to improved computational accuracy.

Contribution

The paper introduces a refined computational workflow combining atomic configuration optimization with hybrid density functional theory for more accurate topological classification.

Findings

Only 15% of materials are topologically nontrivial, compared to previous 30% estimates.

Accurate atomic and electronic structure calculations critically affect topological classification.

Discrepancy highlights the importance of advanced computational methods in materials science.

Abstract

The classification of topological materials is revisited using advanced computational workflows that integrate hybrid density functional theory calculations with exact Hartree-Fock exchange. Unlike previous studies, our workflow optimizes atomic configurations obtained from the Materials Project Database, followed by precise electronic structure calculations. Our results based on hybrid density functional theory calculations reveal that only 15\% of materials are topologically nontrivial, which is in stark contrast to the previously reported 30\% based on semi-local exchange and correlation functionals. This discrepancy underscores the critical dependence of topological classifications on accurate atomic and electronic structures, rendering the abundance of topological materials much lower than generally assumed.