High-throughput screening for boride superconductors

Abstract

A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employs the fast frozen phonon method as the descriptor to evaluate the superconducting properties quickly. 23 stable candidates are identified from the screening. For almost all found binary compounds, the superconductivity was obtained earlier experimentally or computationally. For ternary borides, previous studies are very limited. Our extensive search among ternary systems confirmed superconductivity in known systems and found several new compounds. Among these discovered superconducting ternary borides, Ta(MoB)${}_2$ shows the highest superconducting temperature of ~12K. Most predicted compounds were synthesized previously; therefore, our predictions can be examined experimentally. Our work also demonstrates that the boride systems can have diverse structural motifs that lead to superconductivity.

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Cited by in corpus (6)

• Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
• Discovery and Synthesis of a Family of Boride Altermagnets
• Accelerating the Search for Superconductors Using Machine Learning
• Prediction of Li3Fe8B8 compound with rapid one-dimensional ion diffusion channels
• Computational prediction of ferromagnetic AT6X6 kagome compounds
• Pressure induced evolution of anisotropic superconductivity and Fermi surface nesting in a ternary boride