Realization of predicted exotic materials: The burden of proof

TL;DR

This paper emphasizes the importance of considering thermodynamic stability when predicting exotic topological materials, proposing energy calculations to validate the feasibility of such compounds before experimental pursuit.

Contribution

It introduces a method using total energy calculations to filter out false-positive predictions of topological materials, enhancing the reliability of theoretical predictions.

Findings

Total energy calculations can identify unstable predicted structures.

Many predicted exotic topological structures may not be thermodynamically feasible.

The approach improves the accuracy of materials discovery pipelines.

Abstract

Trove of exotic topoloid structures has recently been predicted by searching for compounds whose calculated band structure crossing points fulfill specific symmetry requirements. Discovery of exciting physical phenomena by experimental studies of such predicted compounds is just around the corner. Yet, the examination of some of these assumed high-symmetry structures suggests that not always will assembly of atoms in a configuration that yields exotic topological properties be protected against energy-lowering symmetry breaking modes. Indeed, although bulk topological characteristics lead to protected surface/edge states, nothing protects bulk states from structural instability. The burden of proof for theoretical predictions of exciting physical phenomena should include some compelling hints that such phenomena can live in thermodynamically stable (or near stable) compounds. Herein, we illustrate how the use of the calculated total (electron + ion) energies of candidate structures can remove false-positive predicted topoloids from the list of likely realizable compounds, to the benefit of the much-cherished iterative process of theory-experiment materials discovery.