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

Abstract

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.

Authors:
ORCiD logo; ORCiD logo; ; ; ORCiD logo; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1772841
Resource Type:
Published Article
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Name: npj Computational Materials Journal Volume: 7 Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Zhang, Xiaoming, Jin, Kyung-Hwan, Mao, Jiahao, Zhao, Mingwen, Liu, Zheng, and Liu, Feng. Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles. United Kingdom: N. p., 2021. Web. doi:10.1038/s41524-021-00511-x.
Zhang, Xiaoming, Jin, Kyung-Hwan, Mao, Jiahao, Zhao, Mingwen, Liu, Zheng, & Liu, Feng. Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles. United Kingdom. https://doi.org/10.1038/s41524-021-00511-x
Zhang, Xiaoming, Jin, Kyung-Hwan, Mao, Jiahao, Zhao, Mingwen, Liu, Zheng, and Liu, Feng. Fri . "Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles". United Kingdom. https://doi.org/10.1038/s41524-021-00511-x.
@article{osti_1772841,
title = {Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles},
author = {Zhang, Xiaoming and Jin, Kyung-Hwan and Mao, Jiahao and Zhao, Mingwen and Liu, Zheng and Liu, Feng},
abstractNote = {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.},
doi = {10.1038/s41524-021-00511-x},
journal = {npj Computational Materials},
number = 1,
volume = 7,
place = {United Kingdom},
year = {Fri Mar 26 00:00:00 EDT 2021},
month = {Fri Mar 26 00:00:00 EDT 2021}
}

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