Prediction of superconductivity in Haeckelite compounds using first-principles calculations

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Summary Research into the superconducting characteristics of materials has intrigued scientists for an extended period. This study examines the superconductivity of 3D metallic Haeckelite compounds (XY), characterized by square-octagonal structures and P42/mnm symmetry group. Utilizing first-principles calculations, we have performed a thorough examination of the dynamic stability, electronic structures, and electron-phonon coupling (EPC) in Haeckelite structures containing elements X=B,Be,Ni,Pd,Pt,Cu and Y=C,O,Se,S,Si,Te . Our analysis indicates that 14 compounds demonstrate both mechanical and dynamic stability with superconducting transition temperatures ( Tc ) ranging from ∼0.1K to 15.7K . Among these, BeC and BC exhibit the highest Tc of 11.3K and 15.7K , respectively, with corresponding superconducting gaps of 1.8meV and 2.4meV . This study clarifies the relationships between electronic structures, phonon characteristics, and superconductivity in Haeckelite compounds through the application of Eliashberg equations.

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