论文标题
来自多电子理论的固体氢的结构和电子特性
Structural and electronic properties of solid molecular hydrogen from many-electron theories
论文作者
论文摘要
我们使用准确的多电子理论研究了固体氢的III期的结构和电子特性，并与最新的实验发现进行了比较。通过C2/C-24晶体建模的III期的原子结构在二阶扰动理论水平上进行了完全优化，这表明先前采用了在近似密度函数水平上优化的结构在H $ _2 $键长的长度中显示出误差，从而在计算的Quasi粒子粒子带隙频率和颤音频率中造成显着差异，与实验相比。使用新优化的原子结构，我们研究了带隙的闭合和振动频率随压力的变化。我们的发现与最近的实验观察结果非常吻合，并且可能证明在解决长期存在的金属压力估计值之间可能由不同意压力校准引起的金属化压力的实验估计之间有用。
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals are fully optimized on the level of second-order perturbation theory, demonstrating that previously employed structures optimized on the level of approximate density functionals exhibit errors in the H$_2$ bond lengths that cause significant discrepancies in the computed quasi particle band gaps and vibrational frequencies compared to experiment. Using the newly optimized atomic structures, we study the band gap closure and change in vibrational frequencies as a function of pressure. Our findings are in good agreement with recent experimental observations and may prove useful in resolving long-standing discrepancies between experimental estimates of metallization pressures possibly caused by disagreeing pressure calibrations.
