Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure - Archive ouverte HAL Access content directly
Journal Articles Physical Review Letters Year : 2020

Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure

Vitaly Gorelov
David M. Ceperley
  • Function : Author
Carlo Pierleoni
David Ceperley
  • Function : Author

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. Nuclear zero point effects cause a large reduction in the gap ($\sim 2eV$). \CP{Depending on the structure,} the fundamental indirect gap closes \CP{between 380GPa and} 530GPa for ideal crystals and 330-380GPa 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 $\sim$450\CP{-500} GPa when the direct gap closes. Our work partially supports the interpretation of recent experiments in high pressure hydrogen.

Dates and versions

hal-02994379 , version 1 (07-11-2020)

Identifiers

Cite

Markus Holzmann, Vitaly Gorelov, David M. Ceperley, Carlo Pierleoni, David Ceperley. Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure. Physical Review Letters, 2020, 124 (11), ⟨10.1103/PhysRevLett.124.116401⟩. ⟨hal-02994379⟩
51 View
0 Download

Altmetric

Share

Gmail Facebook X LinkedIn More