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.
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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.
| 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 |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10048524 |
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