Band gap closing in yttrium hydride at high pressures

Omura, Ayako; Machida, Akihiko; Watanuki, Tetsu; Aoki, Katsutoshi; Nakano, Satoshi*; Takemura, Kenichi*

Yttrium hydride shows a structural change from a cubic dihydride to a hexagonal trihydride by hydrogenation. This is accompanied by the metal-insulator transition. The theoretical calculation of yttrium hydride speculates that the hybridization between 4d-Y and 1s-H leads to the opening of a large energy gap. They also predict that a transition from insulator to metal occurs when the volume is reduced to about 85% of the equilibrium volume in yttrium trihydride. Recently, we performed an infrared spectroscopy of yttrium trihydride to investigate pressure-induced metallization under high pressure. The insulator-metal transition occurred with an abrupt disappearance of the optical gap of 1 eV at 23 GPa. There is a possibility of the electronic transition because no structural changes occur above 20 GPa. The electronic transition can be attributed to the delocalization of the 1s electrons bound to the H+ core ions or the rearrangement of hydrogen atoms.