Structural spillage: an efficient method to identify non-crystalline topological materials

TL;DR

This paper introduces the structural spillage, a novel indicator compatible with first-principles calculations, enabling efficient identification of topological phases in non-crystalline solids like amorphous materials.

Contribution

It presents the structural spillage as a new method for diagnosing topology in non-crystalline materials, expanding the tools available for topological material discovery.

Findings

Predicted a bilayer amorphous bismuth as topologically nontrivial.

Demonstrated the method's compatibility with first-principles calculations.

Enabled high-throughput searches for non-crystalline topological materials.

Abstract

While topological materials are not restricted to crystals, there is no efficient method to diagnose topology in non-crystalline solids such as amorphous materials. Here we introduce the structural spillage, a new indicator that predicts the unknown topological phase of a non-crystalline solid, which is compatible with first-principles calculations. We illustrate its potential with tight-binding and first-principles calculations of amorphous bismuth, predicting a bilayer to be a new topologically nontrivial material. Our work opens up the efficient prediction of non-crystalline solids via first-principles and high-throughput searches.