Pressure-Induced Metallization of BaH2 and the Effect of Hydrogenation

J Phys Chem Lett. 2023 Dec 21;14(50):11490-11496. doi: 10.1021/acs.jpclett.3c02704. Epub 2023 Dec 12.

Abstract

Using optical spectroscopy, X-ray diffraction, and electrical transport measurements, we have studied the pressure-induced metallization in BaH2 and Ba8H46. Our combined measurements suggest a structural phase transition from BaH2-II to BaH2-III accompanied by band gap closure and transformation to a metallic state at 57 GPa. The metallization is confirmed by resistance measurements as a function of the pressure and temperature. We also confirm that, with further hydrogenation, BaH2 forms the previously observed Weaire-Phelan Ba8H46, synthesized at 45 GPa and 1200 K. In this compound, metallization pressure is shifted to 85 GPa. Through a comparison of the properties of these two compounds, a question is raised about the importance of the hydrogen content in the electronic properties of hydride systems.