Nature of the metallization transition in solid hydrogen

Azadi, Sam and Drummond, Neil David and Foulkes, W. M. C. (2017) Nature of the metallization transition in solid hydrogen. Physical review B, 95 (3): 035142. ISSN 1098-0121

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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 C 2 / c , P c , P b c n , and P 6 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.

Item Type:
Journal Article
Journal or Publication Title:
Physical review B
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©2017 American Physical Society
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Deposited On:
26 Jan 2017 11:12
Last Modified:
13 Jun 2024 01:13