A numerical method for designing topological superconductivity induced by s-wave pairing

TL;DR

This paper introduces a numerical method using first-principles calculations to identify topological superconductivity in 2D systems, aiding the discovery of new topological superconductor materials.

Contribution

The authors develop an open-source computational tool that characterizes topological superconductivity in 2D systems, incorporating a superconducting pairing decay module for improved modeling.

Findings

Validated method on SnTe, InSb, and NbSe2 examples.

Successfully characterized topological invariants and spectra.

Facilitates accelerated discovery of topological superconductors.

Abstract

Topological superconductors have garnered significant attention due to their potential for realizing topological quantum computation. However, a universal computational tool based on first-principles calculations for predicting topological superconductivity has not yet been fully developed, posing substantial challenges in identifying topological superconducting materials. In this paper, we present a numerical method to characterize the superconducting spectrum and topological invariants of two-dimensional (2D) slab systems using first-principles calculations, implemented in the open-source software WannierTools. To more accurately model the superconducting proximity effect, we integrate an SC pairing decay module into the program. Our approach can be applied to classical superconductor-topological insulator (SC-TI) heterostructures, SC-semiconductor heterostructures, and intrinsic topological superconductors. The program's validity is demonstrated using the topological crystal insulator SnTe, the Rashba semiconductor InSb, and the superconductor NbSe2 as examples. We anticipate that this tool will accelerate the discovery of topological superconductor candidates.