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Nature of the metallization transition in solid hydrogen

Azadi, S; Drummond, ND; Foulkes, WMC; (2017) Nature of the metallization transition in solid hydrogen. Physical Review B , 95 , Article 035142. 10.1103/PhysRevB.95.035142. Green open access

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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.

Type: Article
Title: Nature of the metallization transition in solid hydrogen
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.95.035142
Publisher version: https://doi.org/10.1103/PhysRevB.95.035142
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Science & Technology, Physical Sciences, Physics, Condensed Matter, Physics, QUANTUM MONTE-CARLO, MOLECULAR-HYDROGEN, DENSE HYDROGEN, PHASE, PRINCIPLES, GPA
URI: http://discovery.ucl.ac.uk/id/eprint/10048524
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