Nature of the metallization transition in solid hydrogen
File(s)PRB_accepted_Jan_10_2017.pdf (557.67 KB)
Accepted version
Author(s)
Azadi, S
Drummond, ND
Foulkes, WMC
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
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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.
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.
Date Issued
2017-01-24
Date Acceptance
2017-01-10
Citation
Physical Review. B, Condensed Matter, 2017, 95 (3)
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
Engineering & Physical Science Research Council (EPSRC)
Identifier
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.035142
Grant Number
EP/K038141/1
Publication Status
Published
Article Number
035142