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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2504.21101 |
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Table of Contents:
- This study presents a computational investigation of X4H15 compounds (where X represents a metal) as potential superconductors at ambient conditions or under pressure. Through systematic density functional theory calculations and electron-phonon coupling analysis, we demonstrate that electronic structure engineering via hole doping dramatically enhances the superconducting properties of these materials. While electron-doped compounds with X4+ cations (Ti, Zr, Hf, Th) exhibit modest transition temperatures of 1-9 K, hole-doped systems with X3+cations (Y, Tb, Dy, Ho,Er, Tm, Lu) show remarkably higher values of approximately 50 K at ambient pressure. Superconductivity in hole-doped compounds originates from stronger coupling between electrons and both cation and hydrogen phonon modes. Although pristine X3+4H15compounds are thermodynamically unstable, we propose a viable synthesis route via controlled hole doping of the charge-compensated YZr3H15 compound. Our calculations predict that even minimal concentrations of excess Y could induce high-temperature superconductivity while preserving structural integrity. This work reveals how strategic electronic structure modulation can optimize superconducting properties in hydride systems, establishing a promising pathway toward practical high-temperature conventional super-conductors at ambient pressure