标题： 常压下通过空穴掺杂增强X4H15化合物的超导性 显示英文标题

标题： Enhanced superconductivity in X4H15compounds via hole-doping at ambient pressure

摘要： 本研究通过计算方法探讨了X4H15化合物（其中X代表金属）在常压或低压条件下的超导潜力。通过系统性的密度泛函理论计算和电子-声子耦合分析，我们证明了通过空穴掺杂来调控电子结构可以显著增强这些材料的超导性能。虽然电子掺杂的化合物（X4+阳离子，如Ti、Zr、Hf、Th）表现出1-9K的适度转变温度，但空穴掺杂系统（X3+阳离子，如Y、Tb、Dy、Ho、Er、Tm、Lu）在常压下显示出大约50K的显著更高值。空穴掺杂化合物中的超导性源于电子与阳离子和氢声子模式之间更强的耦合。尽管原始的X3+4H15化合物在热力学上不稳定，我们提出了一条可行的合成路线，即通过控制电荷补偿的YZr3H15化合物的空穴掺杂。我们的计算预测，即使是最小浓度的过量Y也可能诱导高温超导性，同时保持结构完整性。这项工作揭示了如何通过战略性地调控电子结构来优化氢化物系统的超导性能，为实现常压下的实用高温常规超导体开辟了一条有前景的路径。 显示英文摘要

摘要： 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