First-Principles Studies of the Metallization and the Equation of State of Solid Helium

TL;DR

This study uses first-principles simulations to investigate the pressure-induced insulator-to-metal transition in solid helium, providing more accurate predictions of metallization conditions and analyzing the effects of electronic correlations.

Contribution

The paper presents the first-principles prediction of helium's metallization pressure using DMC and GW methods, improving upon previous GGA estimates and discussing electronic correlation effects.

Findings

Metallization occurs at 25.7 TPa according to DMC

GGA underestimates the metallization pressure by 40%

Zero point motion has negligible effect on metallization density

Abstract

The insulator-to-metal transition in solid helium at high pressure is studied with first-principles simulations. Diffusion quantum Monte Carlo (DMC) calculations predict that the band gap closes at a density of 21.3 g/cc and a pressure of 25.7 terapascals, which is 20% higher in density and 40% higher in pressure than predicted by density functional calculations based on the generalized gradient approximation (GGA). The metallization density derived from GW calculations is found to be in very close agreement with DMC predictions. The zero point motion of the nuclei had no effect on the metallization density within the accuracy of the calculation. Finally, fit functions for the equation of state are presented and the magnitude of the electronic correlation effects left out of the GGA approximation are discussed.