Superconductivity on ScH$_{3}$ and YH$_{3}$ hydrides: Effects of applied pressure in combination with electron- and hole-doping on the electron-phonon coupling properties

TL;DR

This study investigates how electron- and hole-doping combined with pressure affects superconductivity in YH₃ and ScH₃ hydrides, revealing hole-doping enhances electron-phonon coupling and raises critical temperature.

Contribution

It provides a detailed theoretical analysis of doping and pressure effects on superconductivity in YH₃ and ScH₃ using density functional perturbation theory and virtual crystal approximation.

Findings

Hole-doping significantly improves electron-phonon coupling.

Maximum $T_c$ reaches 92.7 K for ScH₃ with hole-doping.

Pressure generally decreases $T_c$ due to phonon hardening.

Abstract

The implementation of electron- and hole-doping, in conjunction to applied pressure, is analyzed as a mechanism to induce or enhance the superconducting state on fcc YH$_3$ and ScH$_3$. In particular, the evolution of their structural, electronic, and lattice dynamical properties, as well as the electron-phonon coupling and superconducting critical temperature ($T_c$) is presented and discussed, as a function of the electron- and hole-doping content as well as applied pressure. The study was performed within the density functional perturbation theory, taking into account the effects of zero-point energy through the quasi-harmonic approximation, while the doping was implemented by means of the construction of the Sc$_{1-x}$M$_{x}$H$_{3}$ (M=Ca,Ti) and Y$_{1-x}$M$_{x}$H$_{3}$ (M=Sr,Zr) solid solutions modeled with the virtual crystal approximation (VCA). We found that the ScH$_3$ and YH$_3$ hydrides shown a significant improvement of their electron-phonon coupling properties under hole-doping (M=Ca,Sr) and at pressure values close to dynamical instabilities. Instead, by electron-doping (M=Ti,Zr), the systems do not improve such properties, whatever value of applied pressure is considered. Then, as a result, $T_c$ rapidly increases as a function of $x$ on the hole-doping region, reaching its maximum value of $92.7(67.9)$~K and $84.5(60.2)$~K at $x=0.3$ for Sc$_{1-x}$Ca$_{x}$H$_{3}$ at $10.8$~GPa and Y$_{1-x}$Sr$_{x}$H$_{3}$ at $5.8$~GPa respectively, with $\mu^{*}=0(0.15)$, while for both, electron- and hole-doping, $T_c$ decreases as a function of the applied pressure, mainly due to phonon hardening. By the thorough analysis of the electron-phonon properties as a function of doping and pressure, we can conclude that the tuning of the lattice dynamics is a promising path for improving the superconductivity on both systems.