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https://doi.org/10.1103/physre...
Article . 2017 . Peer-reviewed
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Article . 2016
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Article . 2017 . Peer-reviewed
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Nature of the metallization transition in solid hydrogen

Authors: Azadi, S; Drummond, ND; Foulkes, WMC;

Nature of the metallization transition in solid hydrogen

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 $C2/c$, $Pc$, $Pbcn$, 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. Our DMC results suggest that the metallization of high-pressure solid hydrogen occurs via a structural phase transition rather than band gap closure.

Country
United Kingdom
Keywords

Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Science & Technology, Physics, PHASE, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Condensed Matter, GPA, 540, 530, Condensed Matter - Other Condensed Matter, MOLECULAR-HYDROGEN, PRINCIPLES, Physics - Chemical Physics, Physical Sciences, DENSE HYDROGEN, QUANTUM MONTE-CARLO, Other Condensed Matter (cond-mat.other)

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    popularity
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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
38
Top 10%
Top 10%
Top 10%
Green