论文标题
金属硼氢化物作为高$ t_ {c} $环境压力超导体
Metal Borohydrides as high-$T_{c}$ ambient pressure superconductors
论文作者
论文摘要
稳定最近发现的超水所需的极端压力是其实际应用的主要障碍。在本文中，我们提出了一种新颖的途径，以通过掺杂商用金属硼氢化物在环境压力下在氢化物中获得高温超导性。使用基于密度功能理论和Migdal-Eliashberg理论的第一原则计算，我们证明，在CA（BH $ _4 $）中，$ _ 2 $ _ 2 $每个配方单元0.03个孔的中等孔掺杂，通过与单位k进行部分更换，足以实现$ t_ $ t_ $ t_ c $ as 110 k。 b-h $σ$分子轨道和键拉伸的声子之间的电子音波耦合。使用大型超级电池的随机抽样来估计掺杂的局部效果，我们表明可以实现所需的掺杂，而不会严重破坏电子结构，并且以中等的能量成本。鉴于金属硼氢化物的广泛可用性，此处提出的想法可以迅速进行实验确认。如果成功，高$ t_c $掺杂的硼氢化物的合成将代表对传统超导体技术开发的巨大进步。
The extreme pressures required to stabilize the recently discovered superhydrides represent a major obstacle to their practical application. In this paper, we propose a novel route to attain high-temperature superconductivity in hydrides at ambient pressure, by doping commercial metal borohydrides. Using first-principles calculations based on Density Functional Theory and Migdal-Eliashberg theory, we demonstrate that in Ca(BH$_4$)$_2$ a moderate hole doping of 0.03 holes per formula unit, obtained through a partial replacement of Ca with monovalent K, is sufficient to achieve $T_c$'s as high as 110 K. The high-$T_c$ arises because of the strong electron-phonon coupling between the B-H $σ$ molecular orbitals and bond-stretching phonons. Using a random sampling of large supercells to estimate the local effects of doping, we show that the required doping can be achieved without significant disruption of the electronic structure and at moderate energetic cost. Given the wide commercial availability of metal borohydrides, the ideas presented here can find prompt experimental confirmation. If successful, the synthesis of high-$T_c$ doped borohydrides will represent a formidable advancement towards technological exploitation of conventional superconductors.
