Energy gap closure of crystalline molecular hydrogen with pressure
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 (). \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 450\CP{-500} GPa when the direct gap closes. Our work partially supports the interpretation of recent experiments in high pressure hydrogen.
Keywords
Cite
@article{arxiv.1911.06135,
title = {Energy gap closure of crystalline molecular hydrogen with pressure},
author = {Vitaly Gorelov and Markus Holzmann and David M. Ceperley and Carlo Pierleoni},
journal= {arXiv preprint arXiv:1911.06135},
year = {2020}
}
Comments
5 pages, 5 figures, to appear on PRL