Computational exfoliation of atomically thin 1D materials with application to Majorana bound states

TL;DR

This paper presents a comprehensive computational database of 820 one-dimensional materials, analyzing their properties and identifying potential candidates for Majorana bound states through systematic screening.

Contribution

It introduces a new database of 1D materials with diverse properties and demonstrates its use in identifying materials with Majorana bound states.

Findings

Database includes 820 1D materials with detailed properties

Chemical substitution expands the material set

Screening identifies potential Majorana bound state candidates

Abstract

We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are systematically selected and exfoliated from experimental databases of crystal structures based on a dimensionality scoring parameter. The database is furthermore expanded by chemical element substitution in the materials. The materials are investigated in both their bulk form and as isolated one-dimensional components. We discuss the methodology behind the database, give an overview of some of the calculated properties, and look at patterns and correlations in the data. The database is furthermore applied in computational screening to identify materials, which could exhibit Majorana bound states.