High-Throughput Computational Screening and Design of CaPtAs-like Equiatomic Ternary Noncentrosymmetric Superconductors
Jiexi Song,
Yanqing Qin,
Diwei Shi
et al.
Abstract:Noncentrosymmetric superconductors (NCSs) are promising candidates for investigating spontaneous time-reversal symmetry breaking and topological superconductivity. This study aims to present a computational materials discovery and design process for developing CaPtAs-like NCSs. Through a comprehensive screening based on first-principles calculations, the range of CaPtAs-like materials is expanded to 13 compounds with superior stabilities, thereby indicating a high likelihood of synthesis. Based on the symmetry… Show more
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