Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles

Zhang, Xiaoming; Jin, Kyung-Hwan; Mao, Jiahao; Zhao, Mingwen; Liu, Zheng; Liu, Feng

doi:10.1038/s41524-021-00511-x

Title: Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles

Journal Article · Fri Mar 26 00:00:00 EDT 2021 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-021-00511-x· OSTI ID:1772841

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; Mao, Jiahao; Zhao, Mingwen;

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Abstract The recent discovery of topological superconductors (TSCs) has sparked enormous interest. The realization of TSC requires a delicate tuning of multiple microscopic parameters, which remains a great challenge. Here, we develop a first-principles approach to quantify realistic conditions of TSC by solving self-consistently Bogoliubov-de Gennes equation based on a Wannier function construction of band structure, in presence of Rashba spin-orbit coupling, Zeeman splitting and electron-phonon coupling. We further demonstrate the power of this method by predicting the Mn-doped GeTe (Ge _{1- x} Mn _x Te) monolayer—a well-known dilute magnetic semiconductor showing superconductivity under hole doping—to be a Class D TSC with Chern number of −1 and chiral Majorana edge modes. By constructing a first-principles phase diagram in the parameter space of temperature and Mn concentration, we propose the TSC phase can be induced at a lower-limit transition temperature of ~40 mK and the Mn concentration of x ~0.015%. Our approach can be generally applied to TSCs with a phonon-mediated pairing, providing useful guidance for future experiments.

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Sponsoring Organization:: USDOE

OSTI ID:: 1772841

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Vol. 7 Journal Issue: 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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