Mn掺杂GeTe单分子膜本征拓扑超导电性的第一性原理预测
Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles
摘要：
拓扑超导体（TSCs）的发现引起了人们极大的兴趣。TSC的实现需要多个微观参数的精细调整，这仍然是一个巨大的挑战。本文基于能带结构的Wannier函数构造，通过求解自洽的Bogoliubov-de Gennes方程，在Rashba自旋轨道耦合、塞曼分裂和电子-声子耦合的情况下，发展了一种第一性原理方法来量化TSC的现实条件.我们进一步证明了这种新方法的力量，通过预测Mn掺杂的GeTe（Ge $_{1-x}$ Mn $_x$ Te）单层-一个众所周知的稀磁半导体空穴掺杂下表现出超导性-是一个D类TSC与陈数为-1和手性马约拉纳边缘模式。通过在温度和Mn浓度的参数空间中构建第一性原理相图，我们提出了TSC相的诱导下限为~40 mK，Mn浓度为$x$ ~ 0.015%。我们的方法可以普遍应用于具有声子介导配对的TSC，为未来的实验提供有用的指导。
英文摘要：
Recent discovery of topological superconductors (TSCs) has sparked enormous interest. 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 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 new 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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