Abstract There are lots of efforts on the investigate for high-temperature superconductors in hydrogen-rich system, since the LaH10 (250–260 K) and SH3 (203 K) compounds smashed the record for superconducting temperatures above 200 K. In this study, as a result of extensive simulations, we propose several unreported thorium hydrides under pressures, using our in-house developed CALYPSO structure searching method in combination with density functional theory. New ThH3 and Th2H7 structures are found as thermodynamically stable phases at atmospheric pressure. As a result of the analysis of the electronic properties in those predicted structures, it is found that the f electrons of Th and the s electrons of H mainly contribute to the fermi level, thus leading to the superconductivity. Our results enrich the knowledge in the Th–H system and provide insights into designing superconducting hydrides under high pressure.

中文翻译：

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高压下的超导氢化钍

摘要 由于LaH10 (250-260 K)和SH3 (203 K)化合物打破了200 K以上超导温度的记录，富氢系统高温超导体的研究取得了很大进展。作为广泛模拟的结果，我们使用我们内部开发的 CALYPSO 结构搜索方法结合密度泛函理论，提出了几种未报告的加压氢化钍。发现新的 ThH3 和 Th2H7 结构在大气压下是热力学稳定的相。对这些预测结构中的电子特性进行分析，发现Th的f电子和H的s电子主要贡献于费米能级，从而导致超导性。