从多电子理论看固体氢分子的结构和电子性质

Ke Liao, Tong Shen, Xin-Zheng Li, A. Alavi, A. Grüneis
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引用次数: 1

摘要

我们利用精确的多电子理论研究了固体氢第三相的结构和电子性质,并与最新的实验结果进行了比较。用C2/c-24晶体模拟的III相原子结构在二阶微扰理论水平上进行了充分优化,表明先前采用的在近似密度泛函水平上优化的结构在H$_2$键长上存在误差,导致计算出的准粒子带隙和振动频率与实验结果存在显著差异。利用新优化的原子结构,我们研究了带隙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很好地一致,并且可能证明有助于解决长期存在的金属化压力实验估计之间的差异,这可能是由于压力校准不一致造成的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structural and electronic properties of solid molecular hydrogen from many-electron theories
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.
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