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Nature of the metallization transition in solid hydrogen

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Title: Nature of the metallization transition in solid hydrogen
Authors: Azadi, S
Drummond, ND
Foulkes, WMC
Item Type: Journal Article
Abstract: 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.
Issue Date: 24-Jan-2017
Date of Acceptance: 10-Jan-2017
URI: http://hdl.handle.net/10044/1/43915
DOI: https://dx.doi.org/10.1103/PhysRevB.95.035142
ISSN: 0163-1829
Publisher: American Physical Society
Journal / Book Title: Physical Review. B, Condensed Matter
Volume: 95
Issue: 3
Copyright Statement: © 2017 American Physical Society
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Funder's Grant Number: EP/K038141/1
Publication Status: Published
Article Number: 035142
Appears in Collections:Condensed Matter Theory
Materials
Physics
Faculty of Natural Sciences



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