Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

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

doi:10.1103/physrevb.102.195133

Title: Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Journal Article · Thu Nov 19 00:00:00 EST 2020 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.102.195133· OSTI ID:1850288

^[1];

^[2]; Holzmann, Markus ^[3];

^[4]

Univ. Paris-Saclay, Gif-sur-Yvette (France)
Univ. of Illinois at Urbana-Champaign, IL (United States)
Univ. of Grenoble Alpes (France); Inst Laue Langevin, Grenoble (France)
Univ. Paris-Saclay, Gif-sur-Yvette (France); Univ. of L'Aquila (Italy)

Here, using quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the fundamental electronic gap closure occurs abruptly, with a small discontinuity reflecting the weak first-order transition in the thermodynamic equation of state. Above the critical temperature, molecular dissociation sets in while the gap is still open. When the gap closes, the decay of the off-diagonal reduced density matrix shows that the liquid enters a gapless, but localized, phase: there is a crossover between the insulating and the metallic liquids. Compared to different density functional theory (DFT) functionals, our QMC calculations provide larger values for the fundamental gap and the electronic density of states close to the band edges, indicating that optical properties from DFT potentially benefit from error cancellations.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); Foundation NanoSciences (Grenoble); Agence Nationale de la Recherche (ANR); CIMENT; Grand Equipement National de Calcul Intensif (GENCI)

Grant/Contract Number:: NA0001789; 2018-A0030910282; CPER07-13 CIRA; ANR-10-EQPX-29-01

OSTI ID:: 1850288

Journal Information:: Physical Review. B, Vol. 102, Issue 19; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

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