On the dynamical stability and metallic behavior of YH3 under pressure

Abstract

We report on the behavior of structural and electronic properties of yttrium trihydride under pressure using first principles calculations. We show that YH3 undergoes a structural transformation and its high pressure phase is dynamically stable under pressure since the peak at the imaginary frequencies of the phonon density of states, which account for the structural instability disappears at high pressure. Additionally, our GW calculations indicate a metallization of the high pressure cubic phase of YH3.