Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure

Vitaly Gorelov, Markus Holzmann, David M. Ceperley, Carlo Pierleoni

Research output: Contribution to journalArticle

Abstract

We study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical quantum Monte Carlo methods properly extended to quantum and thermal crystals, simulated by coupled electron ion Monte Carlo methods. Nuclear zero point effects cause a large reduction in the gap (∼2 eV). Depending on the structure, the fundamental indirect gap closes between 380 and 530 GPa for ideal crystals and 330-380 GPa for quantum crystals. Beyond this pressure the system enters into a bad metal phase where the density of states at the Fermi level increases with pressure up to ∼450-500 GPa when the direct gap closes. Our work partially supports the interpretation of recent experiments in high pressure hydrogen.

Original languageEnglish (US)
Article number116401
JournalPhysical review letters
Volume124
Issue number11
DOIs
StatePublished - Mar 20 2020

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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