标题： 在GNoME数据库中搜索热力学稳定的常压超导氢化物 显示英文标题

标题： Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database

摘要： 氢化物被认为是实现高温超导性的最有希望的化合物家族之一。 然而，目前关于常压下氢化物超导性的实验报告非常少，超导临界温度（$T_{\rm c}$）通常小于10 K。同时，一些氢化物被预测在常压下大约在100 K时表现出超导性，但处于热力学不利的相中。 在本工作中，我们旨在通过研究最近发布并包含数千种热力学稳定氢化物的GNoME材料数据库，评估常压下热力学稳定氢化物超导体的超导性能。 为了扫描这个大的材料空间，我们采用了一种多阶段方法，结合机器学习进行快速初步评估，并使用最先进的第一性原理方法来获得对$T_{\rm c}$的可靠估计。 最终，我们发现了22种立方结构的热力学稳定氢化物，其$T_{\rm c}$高于4.2 K，并达到最高$T_{\rm c}$为17 K。虽然这些临界温度与一些最近的预测相比显得较为普通，但它们所处的系统是稳定的，因此很可能在实验上可实现，并具有潜在的技术相关性。 显示英文摘要

摘要： Hydrides are considered to be one of the most promising families of compounds for achieving high temperature superconductivity. However, there are very few experimental reports of ambient-pressure hydride superconductivity, and the superconducting critical temperatures ($T_{\rm c}$) are typically less than 10 K. At the same time several hydrides have been predicted to exhibit superconductivity around 100 K at ambient pressure but in thermodynamically unfavorable phases. In this work we aim at assessing the superconducting properties of thermodynamically stable hydride superconductors at room pressure by investigating the GNoME material database, which has been recently released and includes thousands of thermodynamically stable hydrides. To scan this large material space we have adopted a multi stage approach which combines machine learning for a fast initial evaluation and cutting edge ab initio methods to obtain a reliable estimation of $T_{\rm c}$. Ultimately we have identified 22 cubic thermodynamically stable hydrides with $T_{\rm c}$ above 4.2 K and reach a maximum $T_{\rm c}$ of 17 K. While these critical temperatures are modest in comparison to some recent predictions, the systems where they are found, being stable, are likely to be experimentally accessible and of potential technological relevance.