Theoretical Prediction of High-Temperature Superconductivity in SrAuH${}_3$ at Ambient Pressure

Abstract

We present a comprehensive computational investigation of electron-phonon interactions in MXH${}_3$ hydride compounds, where $M$ represents alkali and post-transition metals, and $X$ denotes 3$d$, 4$d$, and 5$d$ transition metals. Our density functional theory calculations identify 17 dynamically stable compounds. Notably, SrAuH${}_3$ and SrZnH${}_3$ emerge as theoretical ambient-pressure superconductors with predicted critical temperatures ($T_c$) exceeding 100 K. Analysis of the electronic structure reveals that the $X$ component dominates the density of states at the Fermi level, playing a crucial role in determining electron-phonon coupling strength and superconducting properties. We elucidate the underlying mechanisms governing these properties through detailed examination of the electronic and vibrational spectra. Our findings may challenge the prevailing notion that high-$T_c$ superconductivity in hydrides requires extreme pressures, potentially paving the way for practical applications. This study also provides valuable insights to guide future experimental efforts in the synthesis of ambient-pressure hydride superconductors.

References in corpus (19)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• CALYPSO: a method for crystal structure prediction
• Conventional superconductivity at 203 K at high pressures
• Superconductivity at 250 K in lanthanum hydride under high pressures
• Evidence for superconductivity above 260 K in lanthanum superhydride at megabar pressures
• Precision and efficiency in solid-state pseudopotential calculations
• FermiSurfer: Fermi-surface viewer providing multiple representation schemes
• Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride
• LaBH${}_8$: the first high-T${}_c$ low-pressure superhydride
• Assembling the puzzle of superconducting elements: A Review
• Prediction of high-Tc superconductivity in ternary lanthanum borohydrides
• Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
• Feasible route to high-temperature ambient-pressure hydride superconductivity
• Superconductivity in a unique type of copper oxide
• In-silico synthesis of lowest-pressure high-$T_{\text{c}}$ ternary superhydrides
• Synthesis and Superconductivity in yttrium superhydrides under high pressure
• Quantum lattice dynamics and their importance in ternary superhydride clathrates
• Hybrid Functional Study Rationalizes the Simple Cubic Phase of Calcium at High Pressures

Cited by in corpus (1)

• HTSC-2025: A Benchmark Dataset of Ambient-Pressure High-Temperature Superconductors for AI-Driven Critical Temperature Prediction