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

TL;DR

This study investigates the electronic structure and superconducting properties of a high-entropy alloy near the Mott-Ioffe-Regel limit, revealing disorder-induced scattering effects that influence its critical temperature.

Contribution

It provides a detailed theoretical analysis of the electronic structure and disorder effects in (ScZrNb)$_{1-x}$(RhPd)$_x$, highlighting the role of disorder in superconductivity near the Mott-Ioffe-Regel limit.

Findings

Electronic densities of states increase with x, contrary to experimental T_c trends.

Strong electron scattering due to disorder results in very short electronic lifetimes.

The mean-free path is close to interatomic distances, indicating proximity to the Mott-Ioffe-Regel limit.

Abstract

Theoretical analysis of the electronic structure of the high-entropy-type superconductor (ScZrNb)$_{1-x}$(RhPd)$_x$, $x \in (0.35, 0.45)$ 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 {\it bcc}-type one. Electronic densities of states $N(E)$, dispersion relations, and McMillan-Hopfield parameters $\eta$ (electronic contribution to electron-phonon coupling) are studied as a function of composition. The computed increasing trends in $N(E_F)$ and $\eta$ 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 $\tau$ are very short, leading to a small mean-free path of electrons of the order of interatomic distance, which puts (ScZrNb)$_{1-x}$(RhPd)$_x$ near the Mott-Ioffe-Regel limit. The trend in $\tau(x)$ 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.