Topological superconductor candidates PdBi2Te4 and PdBi2Te5 from a generic ab initio strategy

Abstract

Abstract Superconducting topological metals (SCTMs) have recently emerged as a promising platform of topological superconductivity (TSC) and Majorana zero modes for quantum computation. Despite their importance in both fundamental research and applications, SCTMs are very rare in nature. Here, we propose a strategy to design SCTMs by intercalating the superconducting units into the topological insulators. A program that characterizes the superconducting BdG Chern number of 2D BdG Hamiltonian from ab initio calculations is also developed. Following this strategy, PdBi2Te5 and PdBi2Te4 are found to be experimentally synthesizable and ideal SCTMs. Chiral TSC could be realized in such SCTMs by incorporating topological surface states with Zeeman effect, which can be realized by an external magnetic field or in proximity to ferromagnetic insulator. Our strategy provides a new method for identifying the SCTMs and TSC candidates, and the program makes it possible to design and modulate the TSC candidates from ab initio calculations.