Year: 2026
Type: preprint
Abstract: Dataset for manuscript: "Enhanced Coulomb pseudopotentials in high-pressure hydrides from first principles"In the Eliashberg theory of superconductivity, Coulomb interactions oppose the phonon-mediated attraction and suppress the superconducting critical temperature $T_{\mathrm{c}}$. However, most first-principles predictions continue to treat this repulsion with an empirical Coulomb pseudopotential $\mu^*_{\text{ME}}$ in the range 0.1--0.15. Here we present first-principles calculations of the Coulomb parameter $\mu$ and pseudopotential $\mu^*_{\text{ME}}$ in superconducting hydrides across a range of pressures. The screened Coulomb interaction is evaluated at the random phase approximation level with the Mantel code. We demonstrate that several hydride systems, including H$_3$S, YSbH$_6$ and Mg$_2$IrH$_6$, have strong Coulomb repulsions driven by a large density of states at the Fermi energy, $N_{\mathrm{F}}$. For Mg$_2$IrH$_6$ we obtain $\mu=0.62$ and $\mu^*_{\text{ME}}\approx0.39$, leading to a 40~K suppression in $T_{\mathrm{c}}$ relative to a standard $\mu^*_{\text{ME}}=0.16$. Our obtained $\mu^*_{\text{ME}}$ is far above the conventional range and resolves the factor-of-two discrepancy between previous $T_{\mathrm{c}}$ estimates, which arose from different choices of $\mu^*_{\text{ME}}$. Across all systems and pressures studied, we find that $\mu$ closely tracks $N_{\mathrm{F}}$, suggesting that commonly used $\mu^*_{\text{ME}}$ values lead to overestimated $T_{\mathrm{c}}$ in materials where the density of states at the Fermi energy is large.
Source: arXiv (Cornell University)
Authors: Bozier, Kieran, Pickard, Chris J.
Language: English
Subfield: Geophysics
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7221479349