Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa

Abstract

The discovery of superconductivity in metal hydrides requires an understanding of hydrogen interactions with the heavy atom sublattice under high pressure. Here, the authors report evidence of a strong effect of hydrogen on the density increase of 4d yttrium states and strong anharmonic vibrations of yttrium atoms in YH3.