非静水压强下固体分子氢的结构与电子性质演化

Structural and Electronic Properties of Solid Hydrogen at Non-Hydrostatic Pressures

固体氢金属化所需的压强超过400 GPa,这种超高压条件给固体氢的实验制备和表征带来了极大的挑战。为此,利用第一性原理计算方法,系统研究了固体分子氢在非静水压强下的结构和物性演化。研究发现,在非静水高压条件下,固体分子氢具有良好的结构稳定性。非静水压条件将导致固体氢晶格的对称性破缺和电荷的重新分布,使固体分子氢在较低压强下(如压强低于300 GPa)转变为金属和超导体。据此提出了引入各向异性非静水压环境从而在较低压强下获得金属氢和高温超导氢的新思路。

The pressure required for the metallization of solid hydrogen exceeds 400 GPa,thereby presenting a formidable challenge for its experimental preparation and characterization.Here,we systematically explore the structures and properties undergone by solid hydrogen under non-hydrostatic pressure conditions by first-principle calculations.Our findings reveal that solid molecular hydrogen can retain good structural stability under non-hydrostatic pressure conditions,which induces symmetry breaking and charge redistribution within the solid hydrogen lattice,facilitating the transformation of solid molecular hydrogen into metallic and superconducting states at lower pressures(e.g.,pressures are lower than 300 GPa).This study proposes a new idea of introducing an anisotropic non-hydrostatic pressure environment for achieving metallic hydrogen at lower pressure.