Superconducting thorium hydrides under high pressure
作者: Hefei LiYing SunGuangtao LiuHongbo WangHanyu Liu
作者单位: 1State Key Laboratory for Superhard Materials & Innovation Center of Computational Physics Methods and Software, College of Physics, Jilin University, Changchun, 130012, China
刊名: Solid State Communications, 2020, Vol.309
来源数据库: Elsevier Journal
DOI: 10.1016/j.ssc.2020.113820
原始语种摘要: Abstract(#br)There are lots of efforts on the investigate for high-temperature superconductors in hydrogen-rich system, since the LaH 10 (250–260 K) and SH 3 (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 ThH 3 and Th 2 H 7 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...
全文获取路径: Elsevier  (合作)
影响因子:1.534 (2012)

  • thorium 
  • pressure 压力
  • under 在下