Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure

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

doi:10.1103/physrevlett.124.116401

Title: Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure

Journal Article · Mon Mar 16 00:00:00 EDT 2020 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.124.116401· OSTI ID:1801051

Gorelov, Vitaly; Holzmann, Markus;

;

Here, 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.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); Agence Nationale de la Recherche (ANR); National Science Foundation (NSF); State of Illinois

Grant/Contract Number:: NA0001789; OCI 07-25070; NA DE-NA0001789

OSTI ID:: 1801051

Alternate ID(s):: OSTI ID: 1604845

Journal Information:: Physical Review Letters, Vol. 124, Issue 11; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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