Superconductive materials with MgB2-like structures from data-driven screening

Abstract

Finding viable superconducting materials is of interest to the physics community as the superconductors are the playground to manifest many appealing quantum phenomena. This work exemplifies an end-to-end materials discovery towards novel MgB2-like superconductors, starting from the data-driven compound screening all the way to the experimental materialization. In addition to the known superconducting compounds, CaB2 (Tc = 9.4 ~ 28.6 K), SrGa2 (Tc = 0.1 ~ 2.4 K), BaGa2 (Tc = 0.3 ~ 3.3 K), BaAu2 (Tc = 0.0 ~ 0.5 K), and LaCu2 (Tc = 0.1 ~ 2.2 K) are newly discovered, out of ~182,000 starting structures, to be the most promising superconducting compounds that share similar atomic structures with MgB2. Moreover, BaGa2 is experimentally synthesized and measured to confirm that the compound is a BCS superconductor with Tc = 0.36 K, in good agreement with our theoretical predictions. This work provides a "once and for all" study for the MgB2-like superconductors and showcases that it is feasible to discover new materials via a data-driven approach.

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Prediction of superconducting properties of CaB2 using anisotropic Eliashberg theory
• Fingerprints of hot-phonon physics in time-resolved correlated quantum lattice dynamics

Cited by in corpus (8)

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• Dynamical renormalization of electron-phonon coupling in conventional superconductors
• High-throughput screening for boride superconductors
• Discovery of superconductivity in technetium-borides at moderate pressures
• A first-principles investigation of the origin of superconductivity in TlBi${}_2$
• Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
• Phonon-mediated superconductivity in transition-metal trioxides XO3 (X = Ru, Re, Os, Ir, Pt) under pressure
• Pressure induced evolution of anisotropic superconductivity and Fermi surface nesting in a ternary boride