Nature of the metallization transition in solid hydrogen

Article

关键词: QUANTUM MONTE-CARLO;    MOLECULAR-HYDROGEN;    PHASE;    PRINCIPLES;   

DOI  :  10.1103/PhysRevB.95.035142

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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