A Monopole Mining Method for High Throughput Screening Weyl Semimetals

TL;DR

This paper introduces a novel monopole mining method for high throughput screening of Weyl semimetals, enabling efficient identification of Weyl points and predicting new topological materials.

Contribution

The paper presents a new data mining approach to locate Weyl points in electronic structures, facilitating rapid discovery of Weyl semimetals.

Findings

Successfully located Weyl points in known materials

Screened hundreds of compounds efficiently

Predicted a dozen new Weyl semimetals

Abstract

Although topological invariants have been introduced to classify the appearance of protected electronic states at surfaces of insulators, there are no corresponding indexes for Weyl semimetals whose nodal points may appear randomly in the bulk Brillouin Zone (BZ). Here we use a well-known result that every Weyl point acts as a Dirac monopole and generates integer Berry flux to search for the monopoles on rectangular BZ grids that are commonly employed in self-consistent electronic structure calculations. The method resembles data mining technology of computer science and is demonstrated on locating the Weyl points in known Weyl semimetals. It is subsequently used in high throughput screening several hundreds of compounds and predicting a dozen new materials hosting nodal Weyl points and/or lines.