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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.
We theoretically study superconductivity in UTe$_2$, which is a recently-discovered strong candidate for an odd-parity spin-triplet superconductor. Theoretical studies for this compound faced difficulty because first-principles calculations predict a
A two dimensional (2D) Group-VI Te monolayer, tellurene, is predicted by using the first-principles calculations, which consists of planner four-membered and chair-like six-membered rings arranged alternately in a 2D lattice. The phonon spectra calcu
Insight into why superconductivity in pristine and doped monolayer graphene seems strongly suppressed has been central for the recent years various creative approaches to realize superconductivity in graphene and graphene-like systems. We provide fur
We predict by first principles calculations that the recently prepared borophene is a pristine two-dimensional (2D) monolayer superconductor, in which the superconductivity can be significantly enhanced by strain and charge carrier doping. The intrin
The recent reports on 203 K superconductivity in compressed hydrogen sulfide, H$_3$S, has attracted great interest in sulfur-hydrogen system under high pressure. Here, we investigated the superconductivity of P-doped and Cl-doped H$_3$S using the fir