Molecular to Atomic Phase Transition in Hydrogen under High Pressure

Jeremy McMinis, Raymond C. Clay, III, Donghwa Lee, and Miguel A. Morales
Phys. Rev. Lett. 114, 105305 – Published 13 March 2015
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Abstract

The metallization of high-pressure hydrogen, together with the associated molecular to atomic transition, is one of the most important problems in the field of high-pressure physics. It is also currently a matter of intense debate due to the existence of conflicting experimental reports on the observation of metallic hydrogen on a diamond-anvil cell. Theoretical calculations have typically relied on a mean-field description of electronic correlation through density functional theory, a theory with well-known limitations in the description of metal-insulator transitions. In fact, the predictions of the pressure-driven dissociation of molecules in high-pressure hydrogen by density functional theory is strongly affected by the chosen exchange-correlation functional. In this Letter, we use quantum Monte Carlo calculations to study the molecular to atomic transition in hydrogen. We obtain a transition pressure of 447(3) GPa, in excellent agreement with the best experimental estimate of the transition 450 GPa based on an extrapolation to zero band gap from experimental measurements. Additionally, we find that C2/c is stable almost up to the molecular to atomic transition, in contrast to previous density functional theory (DFT) and DFT+quantum Monte Carlo studies which predict large stability regimes for intermediary molecular phases.

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  • Received 5 February 2014

DOI:https://doi.org/10.1103/PhysRevLett.114.105305

© 2015 American Physical Society

Authors & Affiliations

Jeremy McMinis1, Raymond C. Clay, III2,1, Donghwa Lee1, and Miguel A. Morales1,*

  • 1Lawrence Livermore National Laboratory, Livermore, California 94550, USA
  • 2University of Illinois, Urbana, Illinois 61821, USA

  • *moralessilva2@llnl.gov

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Issue

Vol. 114, Iss. 10 — 13 March 2015

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