The determination of the superconductivity mechanism of the ternary metal phosphide WRuP

The properties of orthorhombic WRuP were thoroughly analyzed using the generalized gradient approximation of density functional theory and the plane-wave pseudopotential method. Our findings indicate that the structural, electronic, elastic, and mechanical properties of WRuP are in good agreement with experimental data, suggesting that this superconductor is both mechanically stable and ductile with strong metallic bonding. The band structure analysis reveals that WRuP behaves metallically, with the density of states primarily contributed by the d states of the transition metal atoms. Furthermore, the phonon band structure analysis demonstrates that WRuP is dynamically stable, with no imaginary phonon frequencies, and the estimated electron-phonon coupling constant (λ) is 0.69. According to our calculations using the Allen–Dynes formula, the superconducting transition temperature of WRuP is estimated to be 5.74 K, consistent with the experimental value of 5.5 K. These results collectively show that WRuP is a conventional phonon-mediated superconductor with strong electron-phonon coupling.