Computational Data for High-Temperature Superconductivity in Li₂AuH₆ at 101 GPa: DFT Calculations and Phonon Analysis
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───────────────────────────────────────────────────────────────────────────This dataset contains all computational data supporting the first-principles prediction of high-temperature superconductivity in the ternary gold hydride Li₂AuH₆ at moderate pressure (101 GPa). **Main Results:**- Critical temperature estimate: Tc ~ 150-200 K- Van Hove singularity at Fermi level: N(EF) = 1.169 states/eV- Dynamically stable at 101 GPa (all positive phonon frequencies)- Dynamically unstable at ambient pressure (pressure-induced stabilization)- Mechanism: Au 5d - H 1s hybridization enhanced by relativistic effects **Computational Methods:**- Software: Quantum ESPRESSO v7.3- Functional: PBE (GGA)- Pseudopotentials: PAW-PBE from SSSP library- k-point mesh: 12×12×12 (electronic structure)- Phonon mesh: 4×4×4- Energy cutoff: 80 Ry **Dataset Contents:**1. Input files (.in) for all calculations (SCF, DOS, phonons, projwfc)2. Complete output files (.out)3. Processed data: - Density of states (DOS) - Löwdin population analysis - Phonon dynamical matrices4. Publication-quality figures **Contact:**Deymison Elias dos ReisEmail: newreis825@gmail.comTwitter/X: @NewReis175151 **Reproducibility:**All calculations can be reproduced using the provided input files and standard Quantum ESPRESSO installation. See README.md for detailed instructions. **Note:**This work was conducted as an independent research project without institutional affiliation, demonstrating the accessibility of modern computational materials science.───────────────────────────────────────────────────────────────────────────
