Superconductivity near the Mott-Ioffe-Regel limit in the high-entropy alloy superconductor (ScZrNb)1−x(RhPd)x with a CsCl-type lattice

Theoretical analysis of the electronic structure of the high-entropy-type superconductor ${(\mathrm{ScZrNb})}_{1\ensuremath{-}x}{(\mathrm{RhPd})}_{x}, x\ensuremath{\in}(0.35,0.45)$ is presented. The studied material is a partially ordered CsCl-type structure, with two sublattices, randomly occupied by Sc, Zr, Nb (first sublattice) and Nb, Rh, and Pd (second sublattice). Calculations were done using the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA) and take into account the substitutional disorder. Our total energy calculations confirm the preference for the partially ordered structure over the fully random bcc-type one. Electronic densities of states $N(E)$, dispersion relations, and McMillan-Hopfield parameters $\ensuremath{\eta}$ (electronic contribution to electron-phonon coupling) are studied as a function of composition. The computed increasing trends in $N({E}_{F})$ and $\ensuremath{\eta}$ with $x$ are opposite to what we expected based on the experimental results, where the decrease in the critical temperature with increasing $x$ was found. Very strong electron scattering due to disorder is observed, as the electronic dispersion relations are strongly smeared. As a result, the computed electronic lifetimes $\ensuremath{\tau}$ are very short, leading to a small mean free path of electrons of the order of interatomic distance, which puts ${(\mathrm{ScZrNb})}_{1\ensuremath{-}x}{(\mathrm{RhPd})}_{x}$ near the Mott-Ioffe-Regel limit. The trend in $\ensuremath{\tau}(x)$ is similar to the trend observed experimentally in ${T}_{c}(x)$, suggesting that disorder may be the factor that influences ${T}_{c}$ in this series of alloys.