Nature of the metallization transition in solid hydrogen
Nature of the metallization transition in solid hydrogen
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DOI：
10.1103/physrevb.95.035142
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发表时间：
2017-01-24
影响因子：
3.7
通讯作者：
Foulkes, W. M. C.
中科院分区：
文献类型：
--
作者：
Azadi, Sam;Drummond, N. D.;Foulkes, W. M. C.
本文对高压下固态氢分子的静核电子能带隙进行了精确的研究。采用固定节点扩散量子蒙特卡罗（DMC）方法计算了压力为250、300和350 GPa时C2/c、Pc、Pbcn和P6（3）/m结构的激子能隙和准粒子能隙。平均场和多体带隙之间的差异，在相同的密度被发现是几乎独立的系统的大小，因此可以作为一个修正的平均场间隙的无限系统，以获得估计的多体间隙在热力学极限。通过比较我们的静态核DMC能隙与现有的实验结果，我们证明了核量子效应在固体氢的电子结构中所起的重要作用。
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the C2/c, Pc, Pbcn, and P6(3)/m structures at pressures of 250, 300, and 350 GPa are calculated using the fixed-node diffusion quantum Monte Carlo (DMC) method. The difference between the mean-field and many-body band gaps at the same density is found to be almost independent of system size and can therefore be applied as a scissor correction to the mean-field gap of an infinite system to obtain an estimate of the many-body gap in the thermodynamic limit. By comparing our static-nucleus DMC energy gaps with available experimental results, we demonstrate the important role played by nuclear quantum effects in the electronic structure of solid hydrogen.